Datasets:

jablonkagroup
/

mp_descriptions

@article{Jain_2013,
  doi = {10.1063/1.4812323},
  url = {https://doi.org/10.1063%2F1.4812323},
  year = 2013,
  month = {jul},
  publisher = {{AIP} Publishing},
  volume = {1},
  number = {1},
  author = {Anubhav Jain and Shyue Ping Ong and Geoffroy Hautier
  and Wei Chen and William Davidson Richards and Stephen Dacek
  and Shreyas Cholia and Dan Gunter and David Skinner
  and Gerbrand Ceder and Kristin A. Persson},
  title = {Commentary: The Materials Project:
  A materials genome approach to accelerating materials innovation},
  journal = {{APL} Materials}
}
@article{Ong_2015,
  doi = {10.1016/j.commatsci.2014.10.037},
  url = {https://doi.org/10.1016%2Fj.commatsci.2014.10.037},
  year = 2015,
  month = {feb},
  publisher = {Elsevier {BV}},
  volume = {97},
  pages = {209--215},
  author = {Shyue Ping Ong and Shreyas Cholia and Anubhav Jain
  and Miriam Brafman and Dan Gunter and Gerbrand Ceder and Kristin A. Persson},
  title = {The Materials Application Programming Interface ({API}):
  A simple, flexible and efficient {API} for materials data based
  on {REpresentational} State Transfer ({REST}) principles},
  journal = {Computational Materials Science}
}
@article{Ganose_2019,
  doi = {10.1557/mrc.2019.94},
  url = {https://doi.org/10.1557%2Fmrc.2019.94},
  year = 2019,
  month = {sep},
  publisher = {Springer Science and Business Media {LLC}},
  volume = {9},
  number = {3},
  pages = {874--881},
  author = {Alex M. Ganose and Anubhav Jain},
  title = {Robocrystallographer: automated crystal structure text descriptions and analysis},
  journal = {MRS Communications}
}

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The structure described by (NO)2Se2O3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se2O3 clusters. In each Se2O3 cluster, there are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one O(1) and one O(3) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one O(3) and one O(5) atom. There are three inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Se(2) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Se(1) and one Se(2) atom. is represented by the CIF file [CIF] data_Se2N2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.544 _cell_length_b 7.346 _cell_length_c 14.438 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 694.077 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.976 0.419 0.209 1.0 Se Se1 1 0.524 0.581 0.709 1.0 Se Se2 1 0.024 0.919 0.291 1.0 Se Se3 1 0.476 0.081 0.791 1.0 Se Se4 1 0.708 0.188 0.054 1.0 Se Se5 1 0.792 0.812 0.554 1.0 Se Se6 1 0.292 0.688 0.446 1.0 Se Se7 1 0.208 0.312 0.946 1.0 N N8 1 0.488 0.369 0.301 1.0 N N9 1 0.012 0.631 0.801 1.0 N N10 1 0.512 0.869 0.199 1.0 N N11 1 0.988 0.131 0.699 1.0 N N12 1 0.070 0.801 0.980 1.0 N N13 1 0.430 0.199 0.480 1.0 N N14 1 0.930 0.301 0.520 1.0 N N15 1 0.570 0.699 0.020 1.0 O O16 1 0.842 0.589 0.164 1.0 O O17 1 0.658 0.411 0.664 1.0 O O18 1 0.158 0.089 0.336 1.0 O O19 1 0.342 0.911 0.836 1.0 O O20 1 0.645 0.298 0.309 1.0 O O21 1 0.855 0.702 0.809 1.0 O O22 1 0.355 0.798 0.191 1.0 O O23 1 0.145 0.202 0.691 1.0 O O24 1 0.930 0.215 0.132 1.0 O O25 1 0.570 0.785 0.632 1.0 O O26 1 0.070 0.715 0.368 1.0 O O27 1 0.430 0.285 0.868 1.0 O O28 1 0.988 0.930 0.954 1.0 O O29 1 0.512 0.070 0.454 1.0 O O30 1 0.012 0.430 0.546 1.0 O O31 1 0.488 0.570 0.046 1.0 O O32 1 0.511 0.110 0.120 1.0 O O33 1 0.989 0.890 0.620 1.0 O O34 1 0.489 0.610 0.380 1.0 O O35 1 0.011 0.390 0.880 1.0 [/CIF] .	The structure described by (NO)2Se2O3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se2O3 clusters. In each Se2O3 cluster, there are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one O(1) and one O(3) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one O(3) and one O(5) atom. There are three inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Se(2) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Se(1) and one Se(2) atom. is represented by the CIF file [CIF] data_Se2N2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.544 _cell_length_b 7.346 _cell_length_c 14.438 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 694.077 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.976 0.419 0.209 1.0 Se Se1 1 0.524 0.581 0.709 1.0 Se Se2 1 0.024 0.919 0.291 1.0 Se Se3 1 0.476 0.081 0.791 1.0 Se Se4 1 0.708 0.188 0.054 1.0 Se Se5 1 0.792 0.812 0.554 1.0 Se Se6 1 0.292 0.688 0.446 1.0 Se Se7 1 0.208 0.312 0.946 1.0 N N8 1 0.488 0.369 0.301 1.0 N N9 1 0.012 0.631 0.801 1.0 N N10 1 0.512 0.869 0.199 1.0 N N11 1 0.988 0.131 0.699 1.0 N N12 1 0.070 0.801 0.980 1.0 N N13 1 0.430 0.199 0.480 1.0 N N14 1 0.930 0.301 0.520 1.0 N N15 1 0.570 0.699 0.020 1.0 O O16 1 0.842 0.589 0.164 1.0 O O17 1 0.658 0.411 0.664 1.0 O O18 1 0.158 0.089 0.336 1.0 O O19 1 0.342 0.911 0.836 1.0 O O20 1 0.645 0.298 0.309 1.0 O O21 1 0.855 0.702 0.809 1.0 O O22 1 0.355 0.798 0.191 1.0 O O23 1 0.145 0.202 0.691 1.0 O O24 1 0.930 0.215 0.132 1.0 O O25 1 0.570 0.785 0.632 1.0 O O26 1 0.070 0.715 0.368 1.0 O O27 1 0.430 0.285 0.868 1.0 O O28 1 0.988 0.930 0.954 1.0 O O29 1 0.512 0.070 0.454 1.0 O O30 1 0.012 0.430 0.546 1.0 O O31 1 0.488 0.570 0.046 1.0 O O32 1 0.511 0.110 0.120 1.0 O O33 1 0.989 0.890 0.620 1.0 O O34 1 0.489 0.610 0.380 1.0 O O35 1 0.011 0.390 0.880 1.0 [/CIF] .	[]	null
The structure described by K3TmF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent F(2) atoms. Tm(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent K(1) and one Tm(1) atom. In the second F site, F(2) is bonded in a linear geometry to one K(2) and one Tm(1) atom. is represented by the Crystallographic Information File (CIF) [CIF] data_K3TmF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.763 _cell_length_b 6.763 _cell_length_c 6.763 _cell_angle_alpha 94.858 _cell_angle_beta 117.236 _cell_angle_gamma 117.236 _symmetry_Int_Tables_number 1 _cell_volume 226.972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.750 0.250 1.0 K K1 1 0.500 0.250 0.750 1.0 K K2 1 0.000 0.500 0.500 1.0 Tm Tm3 1 0.000 0.000 0.000 1.0 F F4 1 0.696 0.000 0.696 1.0 F F5 1 0.304 0.000 0.304 1.0 F F6 1 0.696 0.696 0.000 1.0 F F7 1 0.304 0.304 0.000 1.0 F F8 1 0.000 0.236 0.236 1.0 F F9 1 0.000 0.764 0.764 1.0 [/CIF] .	The structure described by K3TmF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent F(2) atoms. Tm(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent K(1) and one Tm(1) atom. In the second F site, F(2) is bonded in a linear geometry to one K(2) and one Tm(1) atom. is represented by the Crystallographic Information File (CIF) [CIF] data_K3TmF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.763 _cell_length_b 6.763 _cell_length_c 6.763 _cell_angle_alpha 94.858 _cell_angle_beta 117.236 _cell_angle_gamma 117.236 _symmetry_Int_Tables_number 1 _cell_volume 226.972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.750 0.250 1.0 K K1 1 0.500 0.250 0.750 1.0 K K2 1 0.000 0.500 0.500 1.0 Tm Tm3 1 0.000 0.000 0.000 1.0 F F4 1 0.696 0.000 0.696 1.0 F F5 1 0.304 0.000 0.304 1.0 F F6 1 0.696 0.696 0.000 1.0 F F7 1 0.304 0.304 0.000 1.0 F F8 1 0.000 0.236 0.236 1.0 F F9 1 0.000 0.764 0.764 1.0 [/CIF] .	[]	null
The compound described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Li site, Li(4) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fifth Li site, Li(5) is bonded to two equivalent O(7) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Co site, Co(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), two equivalent Li(5), and one Co(3) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with six equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(8)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with six equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.893 _cell_length_b 5.185 _cell_length_c 19.381 _cell_angle_alpha 83.562 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 288.920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.126 0.128 1.0 Li Li1 1 0.500 0.377 0.378 1.0 Li Li2 1 0.500 0.623 0.622 1.0 Li Li3 1 0.500 0.874 0.872 1.0 Li Li4 1 0.000 0.627 0.128 1.0 Li Li5 1 0.000 0.877 0.379 1.0 Li Li6 1 0.000 0.123 0.621 1.0 Li Li7 1 0.000 0.373 0.872 1.0 Li Li8 1 0.000 0.500 0.500 1.0 Mn Mn9 1 0.000 0.000 0.000 1.0 Mn Mn10 1 0.500 0.500 0.000 1.0 Co Co11 1 0.000 0.251 0.251 1.0 Co Co12 1 0.000 0.749 0.749 1.0 Co Co13 1 0.500 0.751 0.251 1.0 Co Co14 1 0.500 0.000 0.500 1.0 Co Co15 1 0.500 0.249 0.749 1.0 O O16 1 0.500 0.843 0.059 1.0 O O17 1 0.500 0.065 0.308 1.0 O O18 1 0.500 0.264 0.553 1.0 O O19 1 0.500 0.562 0.808 1.0 O O20 1 0.000 0.341 0.059 1.0 O O21 1 0.000 0.566 0.309 1.0 O O22 1 0.000 0.832 0.555 1.0 O O23 1 0.000 0.067 0.807 1.0 O O24 1 0.500 0.438 0.192 1.0 O O25 1 0.500 0.736 0.447 1.0 O O26 1 0.500 0.935 0.692 1.0 O O27 1 0.500 0.157 0.941 1.0 O O28 1 0.000 0.933 0.193 1.0 O O29 1 0.000 0.168 0.445 1.0 O O30 1 0.000 0.434 0.691 1.0 O O31 1 0.000 0.659 0.941 1.0 [/CIF] .	The compound described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Li site, Li(4) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fifth Li site, Li(5) is bonded to two equivalent O(7) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Co site, Co(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), two equivalent Li(5), and one Co(3) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with six equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(8)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with six equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.893 _cell_length_b 5.185 _cell_length_c 19.381 _cell_angle_alpha 83.562 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 288.920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.126 0.128 1.0 Li Li1 1 0.500 0.377 0.378 1.0 Li Li2 1 0.500 0.623 0.622 1.0 Li Li3 1 0.500 0.874 0.872 1.0 Li Li4 1 0.000 0.627 0.128 1.0 Li Li5 1 0.000 0.877 0.379 1.0 Li Li6 1 0.000 0.123 0.621 1.0 Li Li7 1 0.000 0.373 0.872 1.0 Li Li8 1 0.000 0.500 0.500 1.0 Mn Mn9 1 0.000 0.000 0.000 1.0 Mn Mn10 1 0.500 0.500 0.000 1.0 Co Co11 1 0.000 0.251 0.251 1.0 Co Co12 1 0.000 0.749 0.749 1.0 Co Co13 1 0.500 0.751 0.251 1.0 Co Co14 1 0.500 0.000 0.500 1.0 Co Co15 1 0.500 0.249 0.749 1.0 O O16 1 0.500 0.843 0.059 1.0 O O17 1 0.500 0.065 0.308 1.0 O O18 1 0.500 0.264 0.553 1.0 O O19 1 0.500 0.562 0.808 1.0 O O20 1 0.000 0.341 0.059 1.0 O O21 1 0.000 0.566 0.309 1.0 O O22 1 0.000 0.832 0.555 1.0 O O23 1 0.000 0.067 0.807 1.0 O O24 1 0.500 0.438 0.192 1.0 O O25 1 0.500 0.736 0.447 1.0 O O26 1 0.500 0.935 0.692 1.0 O O27 1 0.500 0.157 0.941 1.0 O O28 1 0.000 0.933 0.193 1.0 O O29 1 0.000 0.168 0.445 1.0 O O30 1 0.000 0.434 0.691 1.0 O O31 1 0.000 0.659 0.941 1.0 [/CIF] .	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The material structure described by Mg6FeSn crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with ten equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Sn(1)Mg10Fe2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms. Fe(1) is bonded to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms to form FeMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with six equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form SnMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with six equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. is represented by the CIF card [CIF] data_Mg6FeSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.956 _cell_length_b 6.228 _cell_length_c 6.249 _cell_angle_alpha 119.892 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 167.216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.500 0.167 0.333 1.0 Mg Mg1 1 0.500 0.665 0.833 1.0 Mg Mg2 1 0.500 0.167 0.833 1.0 Mg Mg3 1 0.000 0.849 0.171 1.0 Mg Mg4 1 1.000 0.322 0.171 1.0 Mg Mg5 1 0.000 0.326 0.653 1.0 Mg Mg6 1 0.000 0.836 0.671 1.0 Sn Sn7 1 0.500 0.668 0.335 1.0 [/CIF] .	The material structure described by Mg6FeSn crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with ten equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Sn(1)Mg10Fe2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms. Fe(1) is bonded to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms to form FeMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with six equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form SnMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with six equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. is represented by the CIF card [CIF] data_Mg6FeSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.956 _cell_length_b 6.228 _cell_length_c 6.249 _cell_angle_alpha 119.892 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 167.216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.500 0.167 0.333 1.0 Mg Mg1 1 0.500 0.665 0.833 1.0 Mg Mg2 1 0.500 0.167 0.833 1.0 Mg Mg3 1 0.000 0.849 0.171 1.0 Mg Mg4 1 1.000 0.322 0.171 1.0 Mg Mg5 1 0.000 0.326 0.653 1.0 Mg Mg6 1 0.000 0.836 0.671 1.0 Sn Sn7 1 0.500 0.668 0.335 1.0 [/CIF] .	[]	null
The structure described by MgCe2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Pb(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF] data_Ce2MgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.481 _cell_length_b 5.481 _cell_length_c 5.481 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _cell_volume 116.458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.750 0.750 0.750 1.0 Ce Ce1 1 0.250 0.250 0.250 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Pb Pb3 1 0.000 0.000 0.000 1.0 [/CIF] .	The structure described by MgCe2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Pb(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF] data_Ce2MgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.481 _cell_length_b 5.481 _cell_length_c 5.481 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _cell_volume 116.458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.750 0.750 0.750 1.0 Ce Ce1 1 0.250 0.250 0.250 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Pb Pb3 1 0.000 0.000 0.000 1.0 [/CIF] .	[]	null
The structure described by NdAgGa3 crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Ag(1), four equivalent Ga(1), and eight equivalent Ga(2) atoms. Ag(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ag(1), and four equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Ag(1), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF] data_NdGa3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.134 _cell_length_b 6.134 _cell_length_c 6.134 _cell_angle_alpha 137.357 _cell_angle_beta 137.357 _cell_angle_gamma 61.889 _symmetry_Int_Tables_number 1 _cell_volume 104.665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.998 0.998 0.000 1.0 Ga Ga1 1 0.383 0.383 0.000 1.0 Ga Ga2 1 0.749 0.249 0.500 1.0 Ga Ga3 1 0.249 0.749 0.500 1.0 Ag Ag4 1 0.622 0.622 0.000 1.0 [/CIF] .	The structure described by NdAgGa3 crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Ag(1), four equivalent Ga(1), and eight equivalent Ga(2) atoms. Ag(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ag(1), and four equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Ag(1), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF] data_NdGa3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.134 _cell_length_b 6.134 _cell_length_c 6.134 _cell_angle_alpha 137.357 _cell_angle_beta 137.357 _cell_angle_gamma 61.889 _symmetry_Int_Tables_number 1 _cell_volume 104.665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.998 0.998 0.000 1.0 Ga Ga1 1 0.383 0.383 0.000 1.0 Ga Ga2 1 0.749 0.249 0.500 1.0 Ga Ga3 1 0.249 0.749 0.500 1.0 Ag Ag4 1 0.622 0.622 0.000 1.0 [/CIF] .	[]	null
The material described by Mg5Ce crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ce(1) atoms to form MgCe3Mg9 cuboctahedra that share corners with nine equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with nine equivalent Ce(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Ce(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Ce3Mg9 cuboctahedra. Ce(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form CeMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Ce3Mg9 cuboctahedra. is represented by the CIF file [CIF] data_CeMg5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.798 _cell_length_b 5.798 _cell_length_c 5.352 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 155.842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.000 0.000 0.500 1.0 Mg Mg1 1 0.648 0.000 0.000 1.0 Mg Mg2 1 0.352 0.352 0.000 1.0 Mg Mg3 1 0.000 0.648 0.000 1.0 Mg Mg4 1 0.667 0.333 0.500 1.0 Mg Mg5 1 0.333 0.667 0.500 1.0 [/CIF] .	The material described by Mg5Ce crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ce(1) atoms to form MgCe3Mg9 cuboctahedra that share corners with nine equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with nine equivalent Ce(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Ce(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Ce3Mg9 cuboctahedra. Ce(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form CeMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Ce3Mg9 cuboctahedra. is represented by the CIF file [CIF] data_CeMg5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.798 _cell_length_b 5.798 _cell_length_c 5.352 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 155.842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.000 0.000 0.500 1.0 Mg Mg1 1 0.648 0.000 0.000 1.0 Mg Mg2 1 0.352 0.352 0.000 1.0 Mg Mg3 1 0.000 0.648 0.000 1.0 Mg Mg4 1 0.667 0.333 0.500 1.0 Mg Mg5 1 0.333 0.667 0.500 1.0 [/CIF] .	[]	null
The material structure described by Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 7-coordinate geometry to one Ge(3), two equivalent Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ge(2), two equivalent Ge(3), and three equivalent Ge(1) atoms. In the second Ti site, Ti(2) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form distorted corner-sharing TiGe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Tb(1), two equivalent Ti(2), four equivalent Ti(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Tb(1), one Ti(2), and three equivalent Ti(1) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), two equivalent Ti(1), two equivalent Ti(2), and one Ge(3) atom. is represented by the CIF file [CIF] data_Tb2Ti3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.007 _cell_length_b 7.181 _cell_length_c 13.484 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 678.466 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.004 0.174 0.403 1.0 Tb Tb1 1 0.504 0.326 0.097 1.0 Tb Tb2 1 0.496 0.674 0.597 1.0 Tb Tb3 1 0.996 0.826 0.903 1.0 Tb Tb4 1 0.996 0.826 0.597 1.0 Tb Tb5 1 0.496 0.674 0.903 1.0 Tb Tb6 1 0.504 0.326 0.403 1.0 Tb Tb7 1 0.004 0.174 0.097 1.0 Ti Ti8 1 0.342 0.830 0.127 1.0 Ti Ti9 1 0.842 0.670 0.373 1.0 Ti Ti10 1 0.658 0.170 0.627 1.0 Ti Ti11 1 0.158 0.330 0.873 1.0 Ti Ti12 1 0.158 0.330 0.627 1.0 Ti Ti13 1 0.658 0.170 0.873 1.0 Ti Ti14 1 0.330 0.011 0.750 1.0 Ti Ti15 1 0.842 0.670 0.127 1.0 Ti Ti16 1 0.670 0.989 0.250 1.0 Ti Ti17 1 0.170 0.511 0.250 1.0 Ti Ti18 1 0.830 0.489 0.750 1.0 Ti Ti19 1 0.342 0.830 0.373 1.0 Ge Ge20 1 0.325 0.044 0.542 1.0 Ge Ge21 1 0.825 0.456 0.958 1.0 Ge Ge22 1 0.675 0.956 0.042 1.0 Ge Ge23 1 0.175 0.544 0.458 1.0 Ge Ge24 1 0.175 0.544 0.042 1.0 Ge Ge25 1 0.675 0.956 0.458 1.0 Ge Ge26 1 0.825 0.456 0.542 1.0 Ge Ge27 1 0.325 0.044 0.958 1.0 Ge Ge28 1 0.810 0.371 0.250 1.0 Ge Ge29 1 0.310 0.129 0.250 1.0 Ge Ge30 1 0.690 0.871 0.750 1.0 Ge Ge31 1 0.190 0.629 0.750 1.0 Ge Ge32 1 0.040 0.868 0.250 1.0 Ge Ge33 1 0.540 0.632 0.250 1.0 Ge Ge34 1 0.460 0.368 0.750 1.0 Ge Ge35 1 0.960 0.132 0.750 1.0 [/CIF] .	The material structure described by Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 7-coordinate geometry to one Ge(3), two equivalent Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ge(2), two equivalent Ge(3), and three equivalent Ge(1) atoms. In the second Ti site, Ti(2) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form distorted corner-sharing TiGe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Tb(1), two equivalent Ti(2), four equivalent Ti(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Tb(1), one Ti(2), and three equivalent Ti(1) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), two equivalent Ti(1), two equivalent Ti(2), and one Ge(3) atom. is represented by the CIF file [CIF] data_Tb2Ti3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.007 _cell_length_b 7.181 _cell_length_c 13.484 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 678.466 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.004 0.174 0.403 1.0 Tb Tb1 1 0.504 0.326 0.097 1.0 Tb Tb2 1 0.496 0.674 0.597 1.0 Tb Tb3 1 0.996 0.826 0.903 1.0 Tb Tb4 1 0.996 0.826 0.597 1.0 Tb Tb5 1 0.496 0.674 0.903 1.0 Tb Tb6 1 0.504 0.326 0.403 1.0 Tb Tb7 1 0.004 0.174 0.097 1.0 Ti Ti8 1 0.342 0.830 0.127 1.0 Ti Ti9 1 0.842 0.670 0.373 1.0 Ti Ti10 1 0.658 0.170 0.627 1.0 Ti Ti11 1 0.158 0.330 0.873 1.0 Ti Ti12 1 0.158 0.330 0.627 1.0 Ti Ti13 1 0.658 0.170 0.873 1.0 Ti Ti14 1 0.330 0.011 0.750 1.0 Ti Ti15 1 0.842 0.670 0.127 1.0 Ti Ti16 1 0.670 0.989 0.250 1.0 Ti Ti17 1 0.170 0.511 0.250 1.0 Ti Ti18 1 0.830 0.489 0.750 1.0 Ti Ti19 1 0.342 0.830 0.373 1.0 Ge Ge20 1 0.325 0.044 0.542 1.0 Ge Ge21 1 0.825 0.456 0.958 1.0 Ge Ge22 1 0.675 0.956 0.042 1.0 Ge Ge23 1 0.175 0.544 0.458 1.0 Ge Ge24 1 0.175 0.544 0.042 1.0 Ge Ge25 1 0.675 0.956 0.458 1.0 Ge Ge26 1 0.825 0.456 0.542 1.0 Ge Ge27 1 0.325 0.044 0.958 1.0 Ge Ge28 1 0.810 0.371 0.250 1.0 Ge Ge29 1 0.310 0.129 0.250 1.0 Ge Ge30 1 0.690 0.871 0.750 1.0 Ge Ge31 1 0.190 0.629 0.750 1.0 Ge Ge32 1 0.040 0.868 0.250 1.0 Ge Ge33 1 0.540 0.632 0.250 1.0 Ge Ge34 1 0.460 0.368 0.750 1.0 Ge Ge35 1 0.960 0.132 0.750 1.0 [/CIF] .	[]	null
The material structure described by Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent Rb(1)F8 hexagonal bipyramids, edges with six equivalent Rb(1)F8 hexagonal bipyramids, and edges with four equivalent Fe(1)F6 octahedra. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with eight equivalent Rb(1)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), four equivalent Rb(1), and one Fe(1) atom. is represented by the CIF card [CIF] data_Rb3FeF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.647 _cell_length_b 6.647 _cell_length_c 6.647 _cell_angle_alpha 120.851 _cell_angle_beta 120.851 _cell_angle_gamma 88.532 _symmetry_Int_Tables_number 1 _cell_volume 204.882 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.250 0.500 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 F F4 1 0.000 0.296 0.296 1.0 F F5 1 0.000 0.704 0.704 1.0 F F6 1 0.296 0.000 0.296 1.0 F F7 1 0.704 0.000 0.704 1.0 F F8 1 0.214 0.214 0.000 1.0 F F9 1 0.786 0.786 0.000 1.0 [/CIF] .	The material structure described by Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent Rb(1)F8 hexagonal bipyramids, edges with six equivalent Rb(1)F8 hexagonal bipyramids, and edges with four equivalent Fe(1)F6 octahedra. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with eight equivalent Rb(1)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), four equivalent Rb(1), and one Fe(1) atom. is represented by the CIF card [CIF] data_Rb3FeF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.647 _cell_length_b 6.647 _cell_length_c 6.647 _cell_angle_alpha 120.851 _cell_angle_beta 120.851 _cell_angle_gamma 88.532 _symmetry_Int_Tables_number 1 _cell_volume 204.882 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.250 0.500 1.0 Rb Rb1 1 0.250 0.750 0.500 1.0 Rb Rb2 1 0.500 0.500 0.000 1.0 Fe Fe3 1 0.000 0.000 0.000 1.0 F F4 1 0.000 0.296 0.296 1.0 F F5 1 0.000 0.704 0.704 1.0 F F6 1 0.296 0.000 0.296 1.0 F F7 1 0.704 0.000 0.704 1.0 F F8 1 0.214 0.214 0.000 1.0 F F9 1 0.786 0.786 0.000 1.0 [/CIF] .	[]	null
The crystal structure described by RhZrSn crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 11-coordinate geometry to one Rh(2), four equivalent Rh(1), and six equivalent Sn(1) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Sn(1) atoms. In the second Rh site, Rh(1) is bonded in a 9-coordinate geometry to six equivalent Zr(1) and three equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1), two equivalent Rh(1), and two equivalent Rh(2) atoms. is represented by the CIF file [CIF] data_ZrSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.346 _cell_length_b 7.346 _cell_length_c 3.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 171.630 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.398 0.398 0.500 1.0 Zr Zr1 1 0.602 0.000 0.500 1.0 Zr Zr2 1 0.000 0.602 0.500 1.0 Sn Sn3 1 0.733 0.733 0.000 1.0 Sn Sn4 1 0.267 0.000 0.000 1.0 Sn Sn5 1 0.000 0.267 0.000 1.0 Rh Rh6 1 0.667 0.333 0.000 1.0 Rh Rh7 1 0.333 0.667 0.000 1.0 Rh Rh8 1 0.000 0.000 0.500 1.0 [/CIF] .	The crystal structure described by RhZrSn crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 11-coordinate geometry to one Rh(2), four equivalent Rh(1), and six equivalent Sn(1) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Sn(1) atoms. In the second Rh site, Rh(1) is bonded in a 9-coordinate geometry to six equivalent Zr(1) and three equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1), two equivalent Rh(1), and two equivalent Rh(2) atoms. is represented by the CIF file [CIF] data_ZrSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.346 _cell_length_b 7.346 _cell_length_c 3.672 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 171.630 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.398 0.398 0.500 1.0 Zr Zr1 1 0.602 0.000 0.500 1.0 Zr Zr2 1 0.000 0.602 0.500 1.0 Sn Sn3 1 0.733 0.733 0.000 1.0 Sn Sn4 1 0.267 0.000 0.000 1.0 Sn Sn5 1 0.000 0.267 0.000 1.0 Rh Rh6 1 0.667 0.333 0.000 1.0 Rh Rh7 1 0.333 0.667 0.000 1.0 Rh Rh8 1 0.000 0.000 0.500 1.0 [/CIF] .	[]	null
The material described by CsLu4F13 crystallizes in the monoclinic Cm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one F(17), one F(18), two equivalent F(10), and two equivalent F(9) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one F(18), one F(19), two equivalent F(10), and two equivalent F(11) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one F(19), one F(20), two equivalent F(11), and two equivalent F(12) atoms. There are eight inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one F(10), one F(13), one F(18), one F(2), one F(21), one F(22), and one F(6) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the second Lu site, Lu(2) is bonded to one F(11), one F(14), one F(19), one F(22), one F(23), one F(3), and one F(7) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the third Lu site, Lu(3) is bonded to one F(12), one F(15), one F(20), one F(23), one F(24), one F(4), and one F(8) atom to form distorted LuF7 pentagonal bipyramids that share a cornercorner with one Lu(2)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(7)F6 pentagonal pyramid, an edgeedge with one Lu(3)F7 pentagonal bipyramid, and an edgeedge with one Lu(7)F6 pentagonal pyramid. In the fourth Lu site, Lu(4) is bonded to one F(1), one F(16), one F(17), one F(21), one F(24), one F(5), and one F(9) atom to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(1)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(8)F6 pentagonal pyramid, an edgeedge with one Lu(4)F7 pentagonal bipyramid, and an edgeedge with one Lu(8)F6 pentagonal pyramid. In the fifth Lu site, Lu(5) is bonded to one F(2), one F(25), one F(26), two equivalent F(10), and two equivalent F(6) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(6)F7 pentagonal bipyramid, corners with two equivalent Lu(1)F7 pentagonal bipyramids, a cornercorner with one Lu(8)F6 pentagonal pyramid, and edges with two equivalent Lu(1)F7 pentagonal bipyramids. In the sixth Lu site, Lu(6) is bonded to one F(26), one F(27), one F(3), two equivalent F(11), and two equivalent F(7) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(5)F7 pentagonal bipyramid, corners with two equivalent Lu(2)F7 pentagonal bipyramids, a cornercorner with one Lu(7)F6 pentagonal pyramid, and edges with two equivalent Lu(2)F7 pentagonal bipyramids. In the seventh Lu site, Lu(7) is bonded to one F(27), one F(4), two equivalent F(12), and two equivalent F(8) atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. In the eighth Lu site, Lu(8) is bonded to one F(1), one F(25), two equivalent F(5), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are twenty-seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Lu(8) and two equivalent Lu(4) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Lu(5) and two equivalent Lu(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Lu(6) and two equivalent Lu(2) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Lu(7) and two equivalent Lu(3) atoms. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Lu(4) and one Lu(8) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Lu(1) and one Lu(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Lu(2) and one Lu(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Lu(3) and one Lu(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Lu(4), and one Lu(8) atom. In the tenth F site, F(10) is bonded to one Cs(1), one Cs(2), one Lu(1), and one Lu(5) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the eleventh F site, F(11) is bonded to one Cs(2), one Cs(3), one Lu(2), and one Lu(6) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Cs(3), one Lu(3), and one Lu(7) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to two equivalent Lu(1) atoms. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to two equivalent Lu(2) atoms. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to two equivalent Lu(3) atoms. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to two equivalent Lu(4) atoms. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to one Cs(1) and two equivalent Lu(4) atoms. In the eighteenth F site, F(18) is bonded to one Cs(1), one Cs(2), and two equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the nineteenth F site, F(19) is bonded to one Cs(2), one Cs(3), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Cs(3) and two equivalent Lu(3) atoms. In the twenty-first F site, F(21) is bonded in a linear geometry to one Lu(1) and one Lu(4) atom. In the twenty-second F site, F(22) is bonded in a linear geometry to one Lu(1) and one Lu(2) atom. In the twenty-third F site, F(23) is bonded in a linear geometry to one Lu(2) and one Lu(3) atom. In the twenty-fourth F site, F(24) is bonded in a linear geometry to one Lu(3) and one Lu(4) atom. In the twenty-fifth F site, F(25) is bonded in a linear geometry to one Lu(5) and one Lu(8) atom. In the twenty-sixth F site, F(26) is bonded in a linear geometry to one Lu(5) and one Lu(6) atom. In the twenty-seventh F site, F(27) is bonded in a linear geometry to one Lu(6) and one Lu(7) atom. is represented by the CIF file [CIF] data_CsLu4F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.987 _cell_length_b 7.987 _cell_length_c 17.261 _cell_angle_alpha 89.619 _cell_angle_beta 89.619 _cell_angle_gamma 60.193 _symmetry_Int_Tables_number 1 _cell_volume 955.354 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.501 0.501 0.116 1.0 Cs Cs1 1 0.500 0.500 0.375 1.0 Cs Cs2 1 0.500 0.500 0.633 1.0 Lu Lu3 1 0.014 0.486 0.254 1.0 Lu Lu4 1 0.014 0.485 0.505 1.0 Lu Lu5 1 0.012 0.484 0.757 1.0 Lu Lu6 1 0.016 0.487 0.004 1.0 Lu Lu7 1 0.486 0.014 0.254 1.0 Lu Lu8 1 0.485 0.014 0.505 1.0 Lu Lu9 1 0.484 0.012 0.757 1.0 Lu Lu10 1 0.487 0.016 0.004 1.0 Lu Lu11 1 0.014 0.014 0.258 1.0 Lu Lu12 1 0.014 0.014 0.502 1.0 Lu Lu13 1 0.015 0.015 0.744 1.0 Lu Lu14 1 0.016 0.016 0.016 1.0 F F15 1 0.173 0.173 0.034 1.0 F F16 1 0.171 0.171 0.278 1.0 F F17 1 0.171 0.171 0.528 1.0 F F18 1 0.159 0.159 0.798 1.0 F F19 1 0.065 0.729 0.004 1.0 F F20 1 0.069 0.723 0.258 1.0 F F21 1 0.069 0.723 0.506 1.0 F F22 1 0.067 0.727 0.760 1.0 F F23 1 0.729 0.065 0.004 1.0 F F24 1 0.723 0.069 0.258 1.0 F F25 1 0.723 0.069 0.506 1.0 F F26 1 0.727 0.067 0.760 1.0 F F27 1 0.847 0.326 0.992 1.0 F F28 1 0.836 0.338 0.246 1.0 F F29 1 0.835 0.338 0.495 1.0 F F30 1 0.849 0.330 0.735 1.0 F F31 1 0.326 0.847 0.992 1.0 F F32 1 0.338 0.836 0.246 1.0 F F33 1 0.338 0.835 0.495 1.0 F F34 1 0.330 0.849 0.735 1.0 F F35 1 0.722 0.722 0.256 1.0 F F36 1 0.722 0.722 0.505 1.0 F F37 1 0.722 0.722 0.752 1.0 F F38 1 0.721 0.721 0.011 1.0 F F39 1 0.339 0.339 0.998 1.0 F F40 1 0.340 0.340 0.245 1.0 F F41 1 0.339 0.339 0.496 1.0 F F42 1 0.326 0.326 0.739 1.0 F F43 1 0.016 0.491 0.130 1.0 F F44 1 0.017 0.488 0.380 1.0 F F45 1 0.016 0.490 0.630 1.0 F F46 1 0.011 0.495 0.880 1.0 F F47 1 0.491 0.016 0.130 1.0 F F48 1 0.488 0.017 0.380 1.0 F F49 1 0.490 0.016 0.630 1.0 F F50 1 0.495 0.011 0.880 1.0 F F51 1 0.012 0.012 0.134 1.0 F F52 1 0.013 0.013 0.380 1.0 F F53 1 0.011 0.011 0.626 1.0 [/CIF] .	The material described by CsLu4F13 crystallizes in the monoclinic Cm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one F(17), one F(18), two equivalent F(10), and two equivalent F(9) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one F(18), one F(19), two equivalent F(10), and two equivalent F(11) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one F(19), one F(20), two equivalent F(11), and two equivalent F(12) atoms. There are eight inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one F(10), one F(13), one F(18), one F(2), one F(21), one F(22), and one F(6) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the second Lu site, Lu(2) is bonded to one F(11), one F(14), one F(19), one F(22), one F(23), one F(3), and one F(7) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the third Lu site, Lu(3) is bonded to one F(12), one F(15), one F(20), one F(23), one F(24), one F(4), and one F(8) atom to form distorted LuF7 pentagonal bipyramids that share a cornercorner with one Lu(2)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(7)F6 pentagonal pyramid, an edgeedge with one Lu(3)F7 pentagonal bipyramid, and an edgeedge with one Lu(7)F6 pentagonal pyramid. In the fourth Lu site, Lu(4) is bonded to one F(1), one F(16), one F(17), one F(21), one F(24), one F(5), and one F(9) atom to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(1)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(8)F6 pentagonal pyramid, an edgeedge with one Lu(4)F7 pentagonal bipyramid, and an edgeedge with one Lu(8)F6 pentagonal pyramid. In the fifth Lu site, Lu(5) is bonded to one F(2), one F(25), one F(26), two equivalent F(10), and two equivalent F(6) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(6)F7 pentagonal bipyramid, corners with two equivalent Lu(1)F7 pentagonal bipyramids, a cornercorner with one Lu(8)F6 pentagonal pyramid, and edges with two equivalent Lu(1)F7 pentagonal bipyramids. In the sixth Lu site, Lu(6) is bonded to one F(26), one F(27), one F(3), two equivalent F(11), and two equivalent F(7) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(5)F7 pentagonal bipyramid, corners with two equivalent Lu(2)F7 pentagonal bipyramids, a cornercorner with one Lu(7)F6 pentagonal pyramid, and edges with two equivalent Lu(2)F7 pentagonal bipyramids. In the seventh Lu site, Lu(7) is bonded to one F(27), one F(4), two equivalent F(12), and two equivalent F(8) atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. In the eighth Lu site, Lu(8) is bonded to one F(1), one F(25), two equivalent F(5), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are twenty-seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Lu(8) and two equivalent Lu(4) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Lu(5) and two equivalent Lu(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Lu(6) and two equivalent Lu(2) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Lu(7) and two equivalent Lu(3) atoms. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Lu(4) and one Lu(8) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Lu(1) and one Lu(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Lu(2) and one Lu(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Lu(3) and one Lu(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Lu(4), and one Lu(8) atom. In the tenth F site, F(10) is bonded to one Cs(1), one Cs(2), one Lu(1), and one Lu(5) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the eleventh F site, F(11) is bonded to one Cs(2), one Cs(3), one Lu(2), and one Lu(6) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Cs(3), one Lu(3), and one Lu(7) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to two equivalent Lu(1) atoms. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to two equivalent Lu(2) atoms. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to two equivalent Lu(3) atoms. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to two equivalent Lu(4) atoms. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to one Cs(1) and two equivalent Lu(4) atoms. In the eighteenth F site, F(18) is bonded to one Cs(1), one Cs(2), and two equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the nineteenth F site, F(19) is bonded to one Cs(2), one Cs(3), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Cs(3) and two equivalent Lu(3) atoms. In the twenty-first F site, F(21) is bonded in a linear geometry to one Lu(1) and one Lu(4) atom. In the twenty-second F site, F(22) is bonded in a linear geometry to one Lu(1) and one Lu(2) atom. In the twenty-third F site, F(23) is bonded in a linear geometry to one Lu(2) and one Lu(3) atom. In the twenty-fourth F site, F(24) is bonded in a linear geometry to one Lu(3) and one Lu(4) atom. In the twenty-fifth F site, F(25) is bonded in a linear geometry to one Lu(5) and one Lu(8) atom. In the twenty-sixth F site, F(26) is bonded in a linear geometry to one Lu(5) and one Lu(6) atom. In the twenty-seventh F site, F(27) is bonded in a linear geometry to one Lu(6) and one Lu(7) atom. is represented by the CIF file [CIF] data_CsLu4F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.987 _cell_length_b 7.987 _cell_length_c 17.261 _cell_angle_alpha 89.619 _cell_angle_beta 89.619 _cell_angle_gamma 60.193 _symmetry_Int_Tables_number 1 _cell_volume 955.354 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.501 0.501 0.116 1.0 Cs Cs1 1 0.500 0.500 0.375 1.0 Cs Cs2 1 0.500 0.500 0.633 1.0 Lu Lu3 1 0.014 0.486 0.254 1.0 Lu Lu4 1 0.014 0.485 0.505 1.0 Lu Lu5 1 0.012 0.484 0.757 1.0 Lu Lu6 1 0.016 0.487 0.004 1.0 Lu Lu7 1 0.486 0.014 0.254 1.0 Lu Lu8 1 0.485 0.014 0.505 1.0 Lu Lu9 1 0.484 0.012 0.757 1.0 Lu Lu10 1 0.487 0.016 0.004 1.0 Lu Lu11 1 0.014 0.014 0.258 1.0 Lu Lu12 1 0.014 0.014 0.502 1.0 Lu Lu13 1 0.015 0.015 0.744 1.0 Lu Lu14 1 0.016 0.016 0.016 1.0 F F15 1 0.173 0.173 0.034 1.0 F F16 1 0.171 0.171 0.278 1.0 F F17 1 0.171 0.171 0.528 1.0 F F18 1 0.159 0.159 0.798 1.0 F F19 1 0.065 0.729 0.004 1.0 F F20 1 0.069 0.723 0.258 1.0 F F21 1 0.069 0.723 0.506 1.0 F F22 1 0.067 0.727 0.760 1.0 F F23 1 0.729 0.065 0.004 1.0 F F24 1 0.723 0.069 0.258 1.0 F F25 1 0.723 0.069 0.506 1.0 F F26 1 0.727 0.067 0.760 1.0 F F27 1 0.847 0.326 0.992 1.0 F F28 1 0.836 0.338 0.246 1.0 F F29 1 0.835 0.338 0.495 1.0 F F30 1 0.849 0.330 0.735 1.0 F F31 1 0.326 0.847 0.992 1.0 F F32 1 0.338 0.836 0.246 1.0 F F33 1 0.338 0.835 0.495 1.0 F F34 1 0.330 0.849 0.735 1.0 F F35 1 0.722 0.722 0.256 1.0 F F36 1 0.722 0.722 0.505 1.0 F F37 1 0.722 0.722 0.752 1.0 F F38 1 0.721 0.721 0.011 1.0 F F39 1 0.339 0.339 0.998 1.0 F F40 1 0.340 0.340 0.245 1.0 F F41 1 0.339 0.339 0.496 1.0 F F42 1 0.326 0.326 0.739 1.0 F F43 1 0.016 0.491 0.130 1.0 F F44 1 0.017 0.488 0.380 1.0 F F45 1 0.016 0.490 0.630 1.0 F F46 1 0.011 0.495 0.880 1.0 F F47 1 0.491 0.016 0.130 1.0 F F48 1 0.488 0.017 0.380 1.0 F F49 1 0.490 0.016 0.630 1.0 F F50 1 0.495 0.011 0.880 1.0 F F51 1 0.012 0.012 0.134 1.0 F F52 1 0.013 0.013 0.380 1.0 F F53 1 0.011 0.011 0.626 1.0 [/CIF] .	[]	null
The compound described by La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom. is represented by the CIF file [CIF] data_La2NiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.512 _cell_length_b 5.676 _cell_length_c 6.802 _cell_angle_alpha 90.000 _cell_angle_beta 66.100 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _cell_volume 194.573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.637 0.985 0.726 1.0 La La1 1 0.363 0.015 0.274 1.0 La La2 1 0.137 0.515 0.726 1.0 La La3 1 0.863 0.485 0.274 1.0 Ni Ni4 1 0.499 0.500 0.001 1.0 Ni Ni5 1 0.000 1.000 0.000 1.0 O O6 1 0.234 0.750 0.032 1.0 O O7 1 0.266 0.250 0.968 1.0 O O8 1 0.766 0.250 0.968 1.0 O O9 1 0.734 0.750 0.032 1.0 O O10 1 0.821 0.063 0.359 1.0 O O11 1 0.180 0.937 0.641 1.0 O O12 1 0.321 0.437 0.359 1.0 O O13 1 0.680 0.563 0.641 1.0 [/CIF] .	The compound described by La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom. is represented by the CIF file [CIF] data_La2NiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.512 _cell_length_b 5.676 _cell_length_c 6.802 _cell_angle_alpha 90.000 _cell_angle_beta 66.100 _cell_angle_gamma 90.001 _symmetry_Int_Tables_number 1 _cell_volume 194.573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.637 0.985 0.726 1.0 La La1 1 0.363 0.015 0.274 1.0 La La2 1 0.137 0.515 0.726 1.0 La La3 1 0.863 0.485 0.274 1.0 Ni Ni4 1 0.499 0.500 0.001 1.0 Ni Ni5 1 0.000 1.000 0.000 1.0 O O6 1 0.234 0.750 0.032 1.0 O O7 1 0.266 0.250 0.968 1.0 O O8 1 0.766 0.250 0.968 1.0 O O9 1 0.734 0.750 0.032 1.0 O O10 1 0.821 0.063 0.359 1.0 O O11 1 0.180 0.937 0.641 1.0 O O12 1 0.321 0.437 0.359 1.0 O O13 1 0.680 0.563 0.641 1.0 [/CIF] .	[]	null
The crystal structure described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Li site, Li(6) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Co site, Co(3) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), two equivalent Li(4), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with four equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. is represented by the CIF card [CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.012 _cell_length_b 5.121 _cell_length_c 11.790 _cell_angle_alpha 90.097 _cell_angle_beta 90.411 _cell_angle_gamma 108.516 _symmetry_Int_Tables_number 1 _cell_volume 286.983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.500 0.499 0.129 1.0 Li Li2 1 0.001 0.500 0.255 1.0 Li Li3 1 0.495 0.503 0.386 1.0 Li Li4 1 0.000 0.500 0.500 1.0 Li Li5 1 0.505 0.497 0.614 1.0 Li Li6 1 0.999 0.500 0.745 1.0 Li Li7 1 0.500 0.501 0.871 1.0 Li Li8 1 0.500 0.000 0.500 1.0 Mn Mn9 1 0.999 0.999 0.875 1.0 Mn Mn10 1 0.001 0.001 0.125 1.0 Co Co11 1 0.500 0.000 0.000 1.0 Co Co12 1 0.511 0.008 0.259 1.0 Co Co13 1 0.008 0.991 0.381 1.0 Co Co14 1 0.992 0.009 0.619 1.0 Co Co15 1 0.489 0.992 0.741 1.0 O O16 1 0.251 0.780 0.884 1.0 O O17 1 0.760 0.784 1.000 1.0 O O18 1 0.260 0.788 0.119 1.0 O O19 1 0.765 0.771 0.237 1.0 O O20 1 0.245 0.765 0.367 1.0 O O21 1 0.772 0.761 0.500 1.0 O O22 1 0.255 0.770 0.636 1.0 O O23 1 0.766 0.771 0.761 1.0 O O24 1 0.749 0.220 0.116 1.0 O O25 1 0.234 0.229 0.239 1.0 O O26 1 0.745 0.230 0.364 1.0 O O27 1 0.228 0.239 0.500 1.0 O O28 1 0.755 0.235 0.633 1.0 O O29 1 0.235 0.229 0.763 1.0 O O30 1 0.740 0.212 0.881 1.0 O O31 1 0.240 0.216 0.000 1.0 [/CIF] .	The crystal structure described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Li site, Li(6) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Co site, Co(3) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), two equivalent Li(4), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with four equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. is represented by the CIF card [CIF] data_Li9Mn2Co5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.012 _cell_length_b 5.121 _cell_length_c 11.790 _cell_angle_alpha 90.097 _cell_angle_beta 90.411 _cell_angle_gamma 108.516 _symmetry_Int_Tables_number 1 _cell_volume 286.983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.500 0.000 1.0 Li Li1 1 0.500 0.499 0.129 1.0 Li Li2 1 0.001 0.500 0.255 1.0 Li Li3 1 0.495 0.503 0.386 1.0 Li Li4 1 0.000 0.500 0.500 1.0 Li Li5 1 0.505 0.497 0.614 1.0 Li Li6 1 0.999 0.500 0.745 1.0 Li Li7 1 0.500 0.501 0.871 1.0 Li Li8 1 0.500 0.000 0.500 1.0 Mn Mn9 1 0.999 0.999 0.875 1.0 Mn Mn10 1 0.001 0.001 0.125 1.0 Co Co11 1 0.500 0.000 0.000 1.0 Co Co12 1 0.511 0.008 0.259 1.0 Co Co13 1 0.008 0.991 0.381 1.0 Co Co14 1 0.992 0.009 0.619 1.0 Co Co15 1 0.489 0.992 0.741 1.0 O O16 1 0.251 0.780 0.884 1.0 O O17 1 0.760 0.784 1.000 1.0 O O18 1 0.260 0.788 0.119 1.0 O O19 1 0.765 0.771 0.237 1.0 O O20 1 0.245 0.765 0.367 1.0 O O21 1 0.772 0.761 0.500 1.0 O O22 1 0.255 0.770 0.636 1.0 O O23 1 0.766 0.771 0.761 1.0 O O24 1 0.749 0.220 0.116 1.0 O O25 1 0.234 0.229 0.239 1.0 O O26 1 0.745 0.230 0.364 1.0 O O27 1 0.228 0.239 0.500 1.0 O O28 1 0.755 0.235 0.633 1.0 O O29 1 0.235 0.229 0.763 1.0 O O30 1 0.740 0.212 0.881 1.0 O O31 1 0.240 0.216 0.000 1.0 [/CIF] .	[]	null
The structure described by Dy4IrIn crystallizes in the cubic F-43m space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) and three equivalent In(1) atoms. In the second Dy site, Dy(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ir(1) and two equivalent In(1) atoms. In the third Dy site, Dy(3) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent In(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), and three equivalent Dy(3) atoms. In(1) is bonded in a 12-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), three equivalent Dy(3), and three equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF] data_Dy4InIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.622 _cell_length_b 9.622 _cell_length_c 9.622 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _cell_volume 629.982 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.599 0.599 0.599 1.0 Dy Dy1 1 0.599 0.599 0.204 1.0 Dy Dy2 1 0.599 0.204 0.599 1.0 Dy Dy3 1 0.204 0.599 0.599 1.0 Dy Dy4 1 0.059 0.441 0.441 1.0 Dy Dy5 1 0.441 0.059 0.059 1.0 Dy Dy6 1 0.441 0.059 0.441 1.0 Dy Dy7 1 0.059 0.441 0.059 1.0 Dy Dy8 1 0.441 0.441 0.059 1.0 Dy Dy9 1 0.059 0.059 0.441 1.0 Dy Dy10 1 0.190 0.810 0.810 1.0 Dy Dy11 1 0.810 0.190 0.190 1.0 Dy Dy12 1 0.810 0.190 0.810 1.0 Dy Dy13 1 0.190 0.810 0.190 1.0 Dy Dy14 1 0.810 0.810 0.190 1.0 Dy Dy15 1 0.190 0.190 0.810 1.0 In In16 1 0.833 0.833 0.833 1.0 In In17 1 0.833 0.833 0.501 1.0 In In18 1 0.833 0.501 0.833 1.0 In In19 1 0.501 0.833 0.833 1.0 Ir Ir20 1 0.391 0.391 0.391 1.0 Ir Ir21 1 0.391 0.391 0.827 1.0 Ir Ir22 1 0.391 0.827 0.391 1.0 Ir Ir23 1 0.827 0.391 0.391 1.0 [/CIF] .	The structure described by Dy4IrIn crystallizes in the cubic F-43m space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) and three equivalent In(1) atoms. In the second Dy site, Dy(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ir(1) and two equivalent In(1) atoms. In the third Dy site, Dy(3) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent In(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), and three equivalent Dy(3) atoms. In(1) is bonded in a 12-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), three equivalent Dy(3), and three equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF] data_Dy4InIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.622 _cell_length_b 9.622 _cell_length_c 9.622 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _cell_volume 629.982 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.599 0.599 0.599 1.0 Dy Dy1 1 0.599 0.599 0.204 1.0 Dy Dy2 1 0.599 0.204 0.599 1.0 Dy Dy3 1 0.204 0.599 0.599 1.0 Dy Dy4 1 0.059 0.441 0.441 1.0 Dy Dy5 1 0.441 0.059 0.059 1.0 Dy Dy6 1 0.441 0.059 0.441 1.0 Dy Dy7 1 0.059 0.441 0.059 1.0 Dy Dy8 1 0.441 0.441 0.059 1.0 Dy Dy9 1 0.059 0.059 0.441 1.0 Dy Dy10 1 0.190 0.810 0.810 1.0 Dy Dy11 1 0.810 0.190 0.190 1.0 Dy Dy12 1 0.810 0.190 0.810 1.0 Dy Dy13 1 0.190 0.810 0.190 1.0 Dy Dy14 1 0.810 0.810 0.190 1.0 Dy Dy15 1 0.190 0.190 0.810 1.0 In In16 1 0.833 0.833 0.833 1.0 In In17 1 0.833 0.833 0.501 1.0 In In18 1 0.833 0.501 0.833 1.0 In In19 1 0.501 0.833 0.833 1.0 Ir Ir20 1 0.391 0.391 0.391 1.0 Ir Ir21 1 0.391 0.391 0.827 1.0 Ir Ir22 1 0.391 0.827 0.391 1.0 Ir Ir23 1 0.827 0.391 0.391 1.0 [/CIF] .	[]	null
The compound described by Rb2UI5 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. U(1) is bonded to one I(1), one I(2), one I(3), and four equivalent I(4) atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with four equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, edges with four equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and a faceface with one I(3)Rb4U trigonal bipyramid. In the second I site, I(2) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom. In the third I site, I(3) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with eight equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, edges with two equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(1)Rb4U trigonal bipyramid, edges with two equivalent I(3)Rb4U trigonal bipyramids, and a faceface with one I(1)Rb4U trigonal bipyramid. In the fourth I site, I(4) is bonded to two equivalent Rb(1) and two equivalent U(1) atoms to form distorted IRb2U2 tetrahedra that share corners with six equivalent I(4)Rb2U2 tetrahedra, corners with two equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, an edgeedge with one I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and edges with two equivalent I(1)Rb4U trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF] data_Rb2UI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.402 _cell_length_b 9.992 _cell_length_c 15.320 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 1439.232 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.537 0.502 0.825 1.0 Rb Rb1 1 0.463 0.498 0.175 1.0 Rb Rb2 1 0.037 0.498 0.675 1.0 Rb Rb3 1 0.463 0.002 0.175 1.0 Rb Rb4 1 0.963 0.502 0.325 1.0 Rb Rb5 1 0.537 0.998 0.825 1.0 Rb Rb6 1 0.963 0.998 0.325 1.0 Rb Rb7 1 0.037 0.002 0.675 1.0 U U8 1 0.574 0.750 0.501 1.0 U U9 1 0.426 0.250 0.499 1.0 U U10 1 0.074 0.250 0.999 1.0 U U11 1 0.926 0.750 0.001 1.0 I I12 1 0.830 0.750 0.802 1.0 I I13 1 0.170 0.250 0.198 1.0 I I14 1 0.330 0.250 0.698 1.0 I I15 1 0.670 0.750 0.302 1.0 I I16 1 0.365 0.750 0.666 1.0 I I17 1 0.635 0.250 0.334 1.0 I I18 1 0.865 0.250 0.834 1.0 I I19 1 0.135 0.750 0.166 1.0 I I20 1 0.916 0.750 0.512 1.0 I I21 1 0.084 0.250 0.488 1.0 I I22 1 0.416 0.250 0.988 1.0 I I23 1 0.584 0.750 0.012 1.0 I I24 1 0.655 0.042 0.580 1.0 I I25 1 0.345 0.958 0.420 1.0 I I26 1 0.155 0.958 0.920 1.0 I I27 1 0.345 0.542 0.420 1.0 I I28 1 0.845 0.042 0.080 1.0 I I29 1 0.655 0.458 0.580 1.0 I I30 1 0.845 0.458 0.080 1.0 I I31 1 0.155 0.542 0.920 1.0 [/CIF] .	The compound described by Rb2UI5 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. U(1) is bonded to one I(1), one I(2), one I(3), and four equivalent I(4) atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with four equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, edges with four equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and a faceface with one I(3)Rb4U trigonal bipyramid. In the second I site, I(2) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom. In the third I site, I(3) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with eight equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, edges with two equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(1)Rb4U trigonal bipyramid, edges with two equivalent I(3)Rb4U trigonal bipyramids, and a faceface with one I(1)Rb4U trigonal bipyramid. In the fourth I site, I(4) is bonded to two equivalent Rb(1) and two equivalent U(1) atoms to form distorted IRb2U2 tetrahedra that share corners with six equivalent I(4)Rb2U2 tetrahedra, corners with two equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, an edgeedge with one I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and edges with two equivalent I(1)Rb4U trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF] data_Rb2UI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.402 _cell_length_b 9.992 _cell_length_c 15.320 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 1439.232 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.537 0.502 0.825 1.0 Rb Rb1 1 0.463 0.498 0.175 1.0 Rb Rb2 1 0.037 0.498 0.675 1.0 Rb Rb3 1 0.463 0.002 0.175 1.0 Rb Rb4 1 0.963 0.502 0.325 1.0 Rb Rb5 1 0.537 0.998 0.825 1.0 Rb Rb6 1 0.963 0.998 0.325 1.0 Rb Rb7 1 0.037 0.002 0.675 1.0 U U8 1 0.574 0.750 0.501 1.0 U U9 1 0.426 0.250 0.499 1.0 U U10 1 0.074 0.250 0.999 1.0 U U11 1 0.926 0.750 0.001 1.0 I I12 1 0.830 0.750 0.802 1.0 I I13 1 0.170 0.250 0.198 1.0 I I14 1 0.330 0.250 0.698 1.0 I I15 1 0.670 0.750 0.302 1.0 I I16 1 0.365 0.750 0.666 1.0 I I17 1 0.635 0.250 0.334 1.0 I I18 1 0.865 0.250 0.834 1.0 I I19 1 0.135 0.750 0.166 1.0 I I20 1 0.916 0.750 0.512 1.0 I I21 1 0.084 0.250 0.488 1.0 I I22 1 0.416 0.250 0.988 1.0 I I23 1 0.584 0.750 0.012 1.0 I I24 1 0.655 0.042 0.580 1.0 I I25 1 0.345 0.958 0.420 1.0 I I26 1 0.155 0.958 0.920 1.0 I I27 1 0.345 0.542 0.420 1.0 I I28 1 0.845 0.042 0.080 1.0 I I29 1 0.655 0.458 0.580 1.0 I I30 1 0.845 0.458 0.080 1.0 I I31 1 0.155 0.542 0.920 1.0 [/CIF] .	[]	null
The material described by Mn3O4 crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(4) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, corners with eight equivalent O(5)Mn5 trigonal bipyramids, and edges with two equivalent O(5)Mn5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, corners with eight equivalent O(4)Mn5 trigonal bipyramids, and edges with two equivalent O(4)Mn5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mn(4), two equivalent Mn(2), and two equivalent Mn(3) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(2)Mn4 tetrahedra, corners with four equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, an edgeedge with one O(3)Mn4 tetrahedra, edges with two equivalent O(5)Mn5 trigonal bipyramids, and edges with three equivalent O(4)Mn5 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mn(3), two equivalent Mn(1), and two equivalent Mn(4) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(3)Mn4 tetrahedra, corners with four equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, an edgeedge with one O(2)Mn4 tetrahedra, edges with two equivalent O(4)Mn5 trigonal bipyramids, and edges with three equivalent O(5)Mn5 trigonal bipyramids. is represented by the CIF card [CIF] data_Mn3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.069 _cell_length_b 9.743 _cell_length_c 9.992 _cell_angle_alpha 89.999 _cell_angle_beta 89.906 _cell_angle_gamma 89.999 _symmetry_Int_Tables_number 1 _cell_volume 298.818 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.298 0.750 0.143 1.0 Mn Mn1 1 0.702 0.750 0.643 1.0 Mn Mn2 1 0.686 0.250 0.855 1.0 Mn Mn3 1 0.314 0.250 0.355 1.0 Mn Mn4 1 0.209 0.430 0.615 1.0 Mn Mn5 1 0.215 0.929 0.885 1.0 Mn Mn6 1 0.791 0.430 0.115 1.0 Mn Mn7 1 0.215 0.571 0.885 1.0 Mn Mn8 1 0.786 0.571 0.385 1.0 Mn Mn9 1 0.791 0.070 0.115 1.0 Mn Mn10 1 0.785 0.929 0.385 1.0 Mn Mn11 1 0.208 0.070 0.615 1.0 O O12 1 0.372 0.499 0.250 1.0 O O13 1 0.372 0.001 0.250 1.0 O O14 1 0.628 0.001 0.750 1.0 O O15 1 0.628 0.499 0.750 1.0 O O16 1 0.202 0.750 0.799 1.0 O O17 1 0.799 0.750 0.299 1.0 O O18 1 0.190 0.250 0.702 1.0 O O19 1 0.810 0.250 0.202 1.0 O O20 1 0.789 0.112 0.471 1.0 O O21 1 0.795 0.612 0.029 1.0 O O22 1 0.789 0.388 0.471 1.0 O O23 1 0.205 0.888 0.529 1.0 O O24 1 0.205 0.612 0.529 1.0 O O25 1 0.211 0.112 0.971 1.0 O O26 1 0.211 0.388 0.971 1.0 O O27 1 0.795 0.888 0.029 1.0 [/CIF] .	The material described by Mn3O4 crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(4) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, corners with eight equivalent O(5)Mn5 trigonal bipyramids, and edges with two equivalent O(5)Mn5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, corners with eight equivalent O(4)Mn5 trigonal bipyramids, and edges with two equivalent O(4)Mn5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mn(4), two equivalent Mn(2), and two equivalent Mn(3) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(2)Mn4 tetrahedra, corners with four equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, an edgeedge with one O(3)Mn4 tetrahedra, edges with two equivalent O(5)Mn5 trigonal bipyramids, and edges with three equivalent O(4)Mn5 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mn(3), two equivalent Mn(1), and two equivalent Mn(4) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(3)Mn4 tetrahedra, corners with four equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, an edgeedge with one O(2)Mn4 tetrahedra, edges with two equivalent O(4)Mn5 trigonal bipyramids, and edges with three equivalent O(5)Mn5 trigonal bipyramids. is represented by the CIF card [CIF] data_Mn3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.069 _cell_length_b 9.743 _cell_length_c 9.992 _cell_angle_alpha 89.999 _cell_angle_beta 89.906 _cell_angle_gamma 89.999 _symmetry_Int_Tables_number 1 _cell_volume 298.818 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.298 0.750 0.143 1.0 Mn Mn1 1 0.702 0.750 0.643 1.0 Mn Mn2 1 0.686 0.250 0.855 1.0 Mn Mn3 1 0.314 0.250 0.355 1.0 Mn Mn4 1 0.209 0.430 0.615 1.0 Mn Mn5 1 0.215 0.929 0.885 1.0 Mn Mn6 1 0.791 0.430 0.115 1.0 Mn Mn7 1 0.215 0.571 0.885 1.0 Mn Mn8 1 0.786 0.571 0.385 1.0 Mn Mn9 1 0.791 0.070 0.115 1.0 Mn Mn10 1 0.785 0.929 0.385 1.0 Mn Mn11 1 0.208 0.070 0.615 1.0 O O12 1 0.372 0.499 0.250 1.0 O O13 1 0.372 0.001 0.250 1.0 O O14 1 0.628 0.001 0.750 1.0 O O15 1 0.628 0.499 0.750 1.0 O O16 1 0.202 0.750 0.799 1.0 O O17 1 0.799 0.750 0.299 1.0 O O18 1 0.190 0.250 0.702 1.0 O O19 1 0.810 0.250 0.202 1.0 O O20 1 0.789 0.112 0.471 1.0 O O21 1 0.795 0.612 0.029 1.0 O O22 1 0.789 0.388 0.471 1.0 O O23 1 0.205 0.888 0.529 1.0 O O24 1 0.205 0.612 0.529 1.0 O O25 1 0.211 0.112 0.971 1.0 O O26 1 0.211 0.388 0.971 1.0 O O27 1 0.795 0.888 0.029 1.0 [/CIF] .	[]	null
The material described by Cr2AsSe crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent As(1), and three equivalent Se(1) atoms. As(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. is represented by the CIF file [CIF] data_Cr2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.875 _cell_length_b 3.875 _cell_length_c 4.855 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 63.140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.000 0.000 0.729 1.0 Cr Cr1 1 0.000 0.000 0.271 1.0 As As2 1 0.667 0.333 0.500 1.0 Se Se3 1 0.333 0.667 0.000 1.0 [/CIF] .	The material described by Cr2AsSe crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent As(1), and three equivalent Se(1) atoms. As(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. is represented by the CIF file [CIF] data_Cr2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.875 _cell_length_b 3.875 _cell_length_c 4.855 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 63.140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.000 0.000 0.729 1.0 Cr Cr1 1 0.000 0.000 0.271 1.0 As As2 1 0.667 0.333 0.500 1.0 Se Se3 1 0.333 0.667 0.000 1.0 [/CIF] .	[]	null
The material structure described by NH4ClO2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydroxychloride hydrate molecules. is represented by the CIF card [CIF] data_H4NClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.485 _cell_length_b 6.485 _cell_length_c 3.786 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 159.219 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.458 0.373 0.342 1.0 H H1 1 0.958 0.127 0.658 1.0 H H2 1 0.542 0.627 0.342 1.0 H H3 1 0.042 0.873 0.658 1.0 H H4 1 0.373 0.542 0.658 1.0 H H5 1 0.873 0.958 0.342 1.0 H H6 1 0.627 0.458 0.658 1.0 H H7 1 0.127 0.042 0.342 1.0 N N8 1 0.500 0.500 0.500 1.0 N N9 1 0.000 0.000 0.500 1.0 Cl Cl10 1 0.500 0.000 0.891 1.0 Cl Cl11 1 0.000 0.500 0.109 1.0 O O12 1 0.145 0.645 0.878 1.0 O O13 1 0.645 0.855 0.122 1.0 O O14 1 0.855 0.355 0.878 1.0 O O15 1 0.355 0.145 0.122 1.0 [/CIF] .	The material structure described by NH4ClO2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydroxychloride hydrate molecules. is represented by the CIF card [CIF] data_H4NClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.485 _cell_length_b 6.485 _cell_length_c 3.786 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 159.219 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.458 0.373 0.342 1.0 H H1 1 0.958 0.127 0.658 1.0 H H2 1 0.542 0.627 0.342 1.0 H H3 1 0.042 0.873 0.658 1.0 H H4 1 0.373 0.542 0.658 1.0 H H5 1 0.873 0.958 0.342 1.0 H H6 1 0.627 0.458 0.658 1.0 H H7 1 0.127 0.042 0.342 1.0 N N8 1 0.500 0.500 0.500 1.0 N N9 1 0.000 0.000 0.500 1.0 Cl Cl10 1 0.500 0.000 0.891 1.0 Cl Cl11 1 0.000 0.500 0.109 1.0 O O12 1 0.145 0.645 0.878 1.0 O O13 1 0.645 0.855 0.122 1.0 O O14 1 0.855 0.355 0.878 1.0 O O15 1 0.355 0.145 0.122 1.0 [/CIF] .	[]	null
The compound described by MgYCu3Se4 crystallizes in the cubic P-43m space group. Mg(1) is bonded to four equivalent Se(1) atoms to form MgSe4 tetrahedra that share corners with four equivalent Y(1)Cu6Se4 tetrahedra. Y(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted YCu6Se4 tetrahedra that share corners with four equivalent Mg(1)Se4 tetrahedra and corners with six equivalent Y(1)Cu6Se4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and four equivalent Se(1) atoms. Se(1) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Y(1), and three equivalent Cu(1) atoms. is represented by the CIF file [CIF] data_YMgCu3Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.964 _cell_length_b 5.964 _cell_length_c 5.964 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 212.108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.000 0.500 0.000 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Cu Cu4 1 0.500 0.000 0.000 1.0 Se Se5 1 0.255 0.255 0.255 1.0 Se Se6 1 0.745 0.745 0.255 1.0 Se Se7 1 0.255 0.745 0.745 1.0 Se Se8 1 0.745 0.255 0.745 1.0 [/CIF] .	The compound described by MgYCu3Se4 crystallizes in the cubic P-43m space group. Mg(1) is bonded to four equivalent Se(1) atoms to form MgSe4 tetrahedra that share corners with four equivalent Y(1)Cu6Se4 tetrahedra. Y(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted YCu6Se4 tetrahedra that share corners with four equivalent Mg(1)Se4 tetrahedra and corners with six equivalent Y(1)Cu6Se4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and four equivalent Se(1) atoms. Se(1) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Y(1), and three equivalent Cu(1) atoms. is represented by the CIF file [CIF] data_YMgCu3Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.964 _cell_length_b 5.964 _cell_length_c 5.964 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 212.108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.000 0.500 0.000 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Cu Cu4 1 0.500 0.000 0.000 1.0 Se Se5 1 0.255 0.255 0.255 1.0 Se Se6 1 0.745 0.745 0.255 1.0 Se Se7 1 0.255 0.745 0.745 1.0 Se Se8 1 0.745 0.255 0.745 1.0 [/CIF] .	[]	null
The material structure described by ThCe4O8 crystallizes in the orthorhombic Immm space group. Th(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with four equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(1)Ce2Th2 tetrahedra, an edgeedge with one O(1)Ce2Th2 tetrahedra, and edges with four equivalent O(2)Ce2Th2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with six equivalent O(2)Ce2Th2 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(1)Ce2Th2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, and an edgeedge with one O(4)Ce4 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Ce(2) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF] data_Ce4ThO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.177 _cell_length_b 14.177 _cell_length_c 14.177 _cell_angle_alpha 164.097 _cell_angle_beta 163.933 _cell_angle_gamma 22.681 _symmetry_Int_Tables_number 1 _cell_volume 216.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.403 0.903 0.500 1.0 Ce Ce1 1 0.797 0.297 0.500 1.0 Ce Ce2 1 0.203 0.703 0.500 1.0 Ce Ce3 1 0.597 0.097 0.500 1.0 Th Th4 1 0.000 0.500 0.500 1.0 O O5 1 0.447 0.447 0.000 1.0 O O6 1 0.951 0.951 0.000 1.0 O O7 1 0.848 0.848 0.000 1.0 O O8 1 0.258 0.258 0.000 1.0 O O9 1 0.742 0.742 0.000 1.0 O O10 1 0.152 0.152 0.000 1.0 O O11 1 0.049 0.049 0.000 1.0 O O12 1 0.553 0.553 0.000 1.0 [/CIF] .	The material structure described by ThCe4O8 crystallizes in the orthorhombic Immm space group. Th(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with four equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(1)Ce2Th2 tetrahedra, an edgeedge with one O(1)Ce2Th2 tetrahedra, and edges with four equivalent O(2)Ce2Th2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with six equivalent O(2)Ce2Th2 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(1)Ce2Th2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, and an edgeedge with one O(4)Ce4 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Ce(2) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF] data_Ce4ThO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.177 _cell_length_b 14.177 _cell_length_c 14.177 _cell_angle_alpha 164.097 _cell_angle_beta 163.933 _cell_angle_gamma 22.681 _symmetry_Int_Tables_number 1 _cell_volume 216.058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.403 0.903 0.500 1.0 Ce Ce1 1 0.797 0.297 0.500 1.0 Ce Ce2 1 0.203 0.703 0.500 1.0 Ce Ce3 1 0.597 0.097 0.500 1.0 Th Th4 1 0.000 0.500 0.500 1.0 O O5 1 0.447 0.447 0.000 1.0 O O6 1 0.951 0.951 0.000 1.0 O O7 1 0.848 0.848 0.000 1.0 O O8 1 0.258 0.258 0.000 1.0 O O9 1 0.742 0.742 0.000 1.0 O O10 1 0.152 0.152 0.000 1.0 O O11 1 0.049 0.049 0.000 1.0 O O12 1 0.553 0.553 0.000 1.0 [/CIF] .	[]	null
The crystal structure described by CrN2O3Cl2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 7727-37-9 molecules and one CrN2O3Cl2 cluster. In the CrN2O3Cl2 cluster, Cr(1) is bonded to one N(3), one N(4), one O(1), and two equivalent O(2) atoms to form distorted edge-sharing CrN2O3 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(3) is bonded in a single-bond geometry to one Cr(1) atom. In the second N site, N(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cr(1) and one Cl(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one O(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(2) atom. is represented by the Crystallographic Information File (CIF) [CIF] data_CrN4Cl2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.994 _cell_length_b 6.984 _cell_length_c 10.082 _cell_angle_alpha 107.577 _cell_angle_beta 96.326 _cell_angle_gamma 99.205 _symmetry_Int_Tables_number 1 _cell_volume 391.507 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.863 0.958 0.840 1.0 Cr Cr1 1 0.137 0.042 0.160 1.0 N N2 1 0.933 0.491 0.736 1.0 N N3 1 0.067 0.509 0.264 1.0 N N4 1 0.954 0.391 0.630 1.0 N N5 1 0.046 0.609 0.370 1.0 N N6 1 0.267 0.865 0.159 1.0 N N7 1 0.733 0.135 0.841 1.0 N N8 1 0.580 0.740 0.734 1.0 N N9 1 0.420 0.260 0.266 1.0 Cl Cl10 1 0.749 0.021 0.346 1.0 Cl Cl11 1 0.251 0.979 0.654 1.0 Cl Cl12 1 0.281 0.337 0.969 1.0 Cl Cl13 1 0.719 0.663 0.031 1.0 O O14 1 0.989 0.882 0.672 1.0 O O15 1 0.011 0.118 0.328 1.0 O O16 1 0.156 0.105 0.975 1.0 O O17 1 0.844 0.895 0.025 1.0 O O18 1 0.441 0.609 0.743 1.0 O O19 1 0.559 0.391 0.257 1.0 [/CIF] .	The crystal structure described by CrN2O3Cl2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 7727-37-9 molecules and one CrN2O3Cl2 cluster. In the CrN2O3Cl2 cluster, Cr(1) is bonded to one N(3), one N(4), one O(1), and two equivalent O(2) atoms to form distorted edge-sharing CrN2O3 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(3) is bonded in a single-bond geometry to one Cr(1) atom. In the second N site, N(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cr(1) and one Cl(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one O(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(2) atom. is represented by the Crystallographic Information File (CIF) [CIF] data_CrN4Cl2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.994 _cell_length_b 6.984 _cell_length_c 10.082 _cell_angle_alpha 107.577 _cell_angle_beta 96.326 _cell_angle_gamma 99.205 _symmetry_Int_Tables_number 1 _cell_volume 391.507 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.863 0.958 0.840 1.0 Cr Cr1 1 0.137 0.042 0.160 1.0 N N2 1 0.933 0.491 0.736 1.0 N N3 1 0.067 0.509 0.264 1.0 N N4 1 0.954 0.391 0.630 1.0 N N5 1 0.046 0.609 0.370 1.0 N N6 1 0.267 0.865 0.159 1.0 N N7 1 0.733 0.135 0.841 1.0 N N8 1 0.580 0.740 0.734 1.0 N N9 1 0.420 0.260 0.266 1.0 Cl Cl10 1 0.749 0.021 0.346 1.0 Cl Cl11 1 0.251 0.979 0.654 1.0 Cl Cl12 1 0.281 0.337 0.969 1.0 Cl Cl13 1 0.719 0.663 0.031 1.0 O O14 1 0.989 0.882 0.672 1.0 O O15 1 0.011 0.118 0.328 1.0 O O16 1 0.156 0.105 0.975 1.0 O O17 1 0.844 0.895 0.025 1.0 O O18 1 0.441 0.609 0.743 1.0 O O19 1 0.559 0.391 0.257 1.0 [/CIF] .	[]	null
The crystal structure described by Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Os(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Os(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Os(1) is bonded to six equivalent O(1) atoms to form OsO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Sr(1), one Cr(1), and one Os(1) atom to form a mixture of distorted corner, face, and edge-sharing OSr4CrOs octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF] data_Sr2CrOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.602 _cell_length_b 5.602 _cell_length_c 5.602 _cell_angle_alpha 90.000 _cell_angle_beta 60.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 124.320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.750 0.750 1.0 Sr Sr1 1 0.500 0.250 0.250 1.0 Cr Cr2 1 0.000 0.000 0.000 1.0 Os Os3 1 0.000 0.500 0.500 1.0 O O4 1 0.000 0.251 0.749 1.0 O O5 1 0.000 0.749 0.251 1.0 O O6 1 0.000 0.749 0.749 1.0 O O7 1 0.000 0.251 0.251 1.0 O O8 1 0.497 0.749 0.251 1.0 O O9 1 0.503 0.251 0.749 1.0 [/CIF] .	The crystal structure described by Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Os(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Os(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Os(1) is bonded to six equivalent O(1) atoms to form OsO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Sr(1), one Cr(1), and one Os(1) atom to form a mixture of distorted corner, face, and edge-sharing OSr4CrOs octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF] data_Sr2CrOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.602 _cell_length_b 5.602 _cell_length_c 5.602 _cell_angle_alpha 90.000 _cell_angle_beta 60.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 124.320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.750 0.750 1.0 Sr Sr1 1 0.500 0.250 0.250 1.0 Cr Cr2 1 0.000 0.000 0.000 1.0 Os Os3 1 0.000 0.500 0.500 1.0 O O4 1 0.000 0.251 0.749 1.0 O O5 1 0.000 0.749 0.251 1.0 O O6 1 0.000 0.749 0.749 1.0 O O7 1 0.000 0.251 0.251 1.0 O O8 1 0.497 0.749 0.251 1.0 O O9 1 0.503 0.251 0.749 1.0 [/CIF] .	[]	null
The crystal structure described by Mg14HfV crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent Hf(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10V2 cuboctahedra; corners with eight Mg(2,2)Hf2Mg10 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(2)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four Mg(2,2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Hf(1); and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four Mg(3,3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Hf(1), and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)HfMg10V cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with six Mg(3,3)HfMg10V cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(2,2)Hf2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg10V2 cuboctahedra; faces with three equivalent Hf(1)Mg12 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. Hf(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10V2 cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six Mg(2,2)Hf2Mg10 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. V(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Hf2Mg10 cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; faces with six equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF] data_HfMg14V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.342 _cell_length_b 6.342 _cell_length_c 10.199 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 355.265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.167 0.333 0.625 1.0 Mg Mg1 1 0.168 0.834 0.125 1.0 Mg Mg2 1 0.173 0.837 0.625 1.0 Mg Mg3 1 0.666 0.332 0.125 1.0 Mg Mg4 1 0.663 0.327 0.625 1.0 Mg Mg5 1 0.666 0.834 0.125 1.0 Mg Mg6 1 0.663 0.837 0.625 1.0 Mg Mg7 1 0.329 0.171 0.372 1.0 Mg Mg8 1 0.329 0.171 0.878 1.0 Mg Mg9 1 0.329 0.658 0.372 1.0 Mg Mg10 1 0.329 0.658 0.878 1.0 Mg Mg11 1 0.842 0.171 0.372 1.0 Mg Mg12 1 0.842 0.171 0.878 1.0 Mg Mg13 1 0.833 0.667 0.379 1.0 Mg Mg14 1 0.833 0.667 0.871 1.0 V V15 1 0.167 0.333 0.125 1.0 [/CIF] .	The crystal structure described by Mg14HfV crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent Hf(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10V2 cuboctahedra; corners with eight Mg(2,2)Hf2Mg10 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(2)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four Mg(2,2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Hf(1); and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four Mg(3,3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Hf(1), and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)HfMg10V cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with six Mg(3,3)HfMg10V cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(2,2)Hf2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg10V2 cuboctahedra; faces with three equivalent Hf(1)Mg12 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. Hf(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10V2 cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six Mg(2,2)Hf2Mg10 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. V(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Hf2Mg10 cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; faces with six equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF] data_HfMg14V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.342 _cell_length_b 6.342 _cell_length_c 10.199 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _cell_volume 355.265 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.167 0.333 0.625 1.0 Mg Mg1 1 0.168 0.834 0.125 1.0 Mg Mg2 1 0.173 0.837 0.625 1.0 Mg Mg3 1 0.666 0.332 0.125 1.0 Mg Mg4 1 0.663 0.327 0.625 1.0 Mg Mg5 1 0.666 0.834 0.125 1.0 Mg Mg6 1 0.663 0.837 0.625 1.0 Mg Mg7 1 0.329 0.171 0.372 1.0 Mg Mg8 1 0.329 0.171 0.878 1.0 Mg Mg9 1 0.329 0.658 0.372 1.0 Mg Mg10 1 0.329 0.658 0.878 1.0 Mg Mg11 1 0.842 0.171 0.372 1.0 Mg Mg12 1 0.842 0.171 0.878 1.0 Mg Mg13 1 0.833 0.667 0.379 1.0 Mg Mg14 1 0.833 0.667 0.871 1.0 V V15 1 0.167 0.333 0.125 1.0 [/CIF] .	[]	null
The material structure described by SmCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Sm(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Cu(1) atoms. F(1) is bonded to four equivalent Sm(1) atoms to form a mixture of corner and edge-sharing FSm4 tetrahedra. is represented by the CIF file [CIF] data_SmCuSeF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.825 _cell_length_b 3.825 _cell_length_c 9.351 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 136.812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.500 0.000 0.175 1.0 Sm Sm1 1 0.000 0.500 0.825 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Se Se4 1 0.000 0.500 0.301 1.0 Se Se5 1 0.500 0.000 0.699 1.0 F F6 1 0.000 0.000 0.000 1.0 F F7 1 0.500 0.500 0.000 1.0 [/CIF] .	The material structure described by SmCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Sm(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Cu(1) atoms. F(1) is bonded to four equivalent Sm(1) atoms to form a mixture of corner and edge-sharing FSm4 tetrahedra. is represented by the CIF file [CIF] data_SmCuSeF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.825 _cell_length_b 3.825 _cell_length_c 9.351 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 136.812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.500 0.000 0.175 1.0 Sm Sm1 1 0.000 0.500 0.825 1.0 Cu Cu2 1 0.500 0.500 0.500 1.0 Cu Cu3 1 0.000 0.000 0.500 1.0 Se Se4 1 0.000 0.500 0.301 1.0 Se Se5 1 0.500 0.000 0.699 1.0 F F6 1 0.000 0.000 0.000 1.0 F F7 1 0.500 0.500 0.000 1.0 [/CIF] .	[]	null
The compound described by SmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms. is represented by the CIF file [CIF] data_SmAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.686 _cell_length_b 3.686 _cell_length_c 3.686 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 50.068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.500 0.500 0.500 1.0 Ag Ag1 1 0.000 0.000 0.000 1.0 [/CIF] .	The compound described by SmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms. is represented by the CIF file [CIF] data_SmAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.686 _cell_length_b 3.686 _cell_length_c 3.686 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 50.068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.500 0.500 0.500 1.0 Ag Ag1 1 0.000 0.000 0.000 1.0 [/CIF] .	[]	null
The compound described by HgIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7439-97-6 atom inside a IrO3 framework. In the IrO3 framework, Ir(1) is bonded to six equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Ir(1) atoms. is represented by the CIF card [CIF] data_HgIrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.967 _cell_length_b 3.967 _cell_length_c 3.967 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 62.426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.000 0.000 0.000 1.0 Ir Ir1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF] .	The compound described by HgIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7439-97-6 atom inside a IrO3 framework. In the IrO3 framework, Ir(1) is bonded to six equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Ir(1) atoms. is represented by the CIF card [CIF] data_HgIrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.967 _cell_length_b 3.967 _cell_length_c 3.967 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 62.426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.000 0.000 0.000 1.0 Ir Ir1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF] .	[]	null
The crystal structure described by KHC2O4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), two equivalent O(3), and three equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. H(1) is bonded in a linear geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one C(2), and one H(1) atom. is represented by the CIF file [CIF] data_KH(CO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.490 _cell_length_b 12.924 _cell_length_c 7.990 _cell_angle_alpha 90.000 _cell_angle_beta 105.458 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 446.874 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.314 0.933 0.227 1.0 K K1 1 0.686 0.433 0.273 1.0 K K2 1 0.686 0.067 0.773 1.0 K K3 1 0.314 0.567 0.727 1.0 H H4 1 0.640 0.775 0.982 1.0 H H5 1 0.360 0.275 0.518 1.0 H H6 1 0.360 0.225 0.018 1.0 H H7 1 0.640 0.725 0.482 1.0 C C8 1 0.186 0.652 0.289 1.0 C C9 1 0.814 0.152 0.211 1.0 C C10 1 0.814 0.348 0.711 1.0 C C11 1 0.186 0.848 0.789 1.0 C C12 1 0.903 0.672 0.129 1.0 C C13 1 0.097 0.172 0.371 1.0 C C14 1 0.097 0.328 0.871 1.0 C C15 1 0.903 0.828 0.629 1.0 O O16 1 0.209 0.564 0.355 1.0 O O17 1 0.791 0.064 0.145 1.0 O O18 1 0.791 0.436 0.645 1.0 O O19 1 0.209 0.936 0.855 1.0 O O20 1 0.368 0.729 0.336 1.0 O O21 1 0.632 0.229 0.164 1.0 O O22 1 0.632 0.271 0.664 1.0 O O23 1 0.368 0.771 0.836 1.0 O O24 1 0.749 0.599 0.052 1.0 O O25 1 0.251 0.099 0.448 1.0 O O26 1 0.251 0.401 0.948 1.0 O O27 1 0.749 0.901 0.552 1.0 O O28 1 0.845 0.771 0.088 1.0 O O29 1 0.155 0.271 0.412 1.0 O O30 1 0.155 0.229 0.912 1.0 O O31 1 0.845 0.729 0.588 1.0 [/CIF] .	The crystal structure described by KHC2O4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), two equivalent O(3), and three equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. H(1) is bonded in a linear geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one C(2), and one H(1) atom. is represented by the CIF file [CIF] data_KH(CO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.490 _cell_length_b 12.924 _cell_length_c 7.990 _cell_angle_alpha 90.000 _cell_angle_beta 105.458 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _cell_volume 446.874 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.314 0.933 0.227 1.0 K K1 1 0.686 0.433 0.273 1.0 K K2 1 0.686 0.067 0.773 1.0 K K3 1 0.314 0.567 0.727 1.0 H H4 1 0.640 0.775 0.982 1.0 H H5 1 0.360 0.275 0.518 1.0 H H6 1 0.360 0.225 0.018 1.0 H H7 1 0.640 0.725 0.482 1.0 C C8 1 0.186 0.652 0.289 1.0 C C9 1 0.814 0.152 0.211 1.0 C C10 1 0.814 0.348 0.711 1.0 C C11 1 0.186 0.848 0.789 1.0 C C12 1 0.903 0.672 0.129 1.0 C C13 1 0.097 0.172 0.371 1.0 C C14 1 0.097 0.328 0.871 1.0 C C15 1 0.903 0.828 0.629 1.0 O O16 1 0.209 0.564 0.355 1.0 O O17 1 0.791 0.064 0.145 1.0 O O18 1 0.791 0.436 0.645 1.0 O O19 1 0.209 0.936 0.855 1.0 O O20 1 0.368 0.729 0.336 1.0 O O21 1 0.632 0.229 0.164 1.0 O O22 1 0.632 0.271 0.664 1.0 O O23 1 0.368 0.771 0.836 1.0 O O24 1 0.749 0.599 0.052 1.0 O O25 1 0.251 0.099 0.448 1.0 O O26 1 0.251 0.401 0.948 1.0 O O27 1 0.749 0.901 0.552 1.0 O O28 1 0.845 0.771 0.088 1.0 O O29 1 0.155 0.271 0.412 1.0 O O30 1 0.155 0.229 0.912 1.0 O O31 1 0.845 0.729 0.588 1.0 [/CIF] .	[]	null