The material structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the fourth Li site, Li(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(11), one O(2), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the sixth Li site, Li(6) is bonded to one O(11), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(11), one O(3), one O(7), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Cr site, Cr(2) is bonded to one O(10), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Cr site, Cr(3) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(5), one Cr(1), one Fe(2), and one Fe(3) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(10)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, corners with two equivalent O(8)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(7)Li3Cr2Fe octahedra, edges with two equivalent O(9)Li3Cr2Fe octahedra, and edges with two equivalent O(11)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(12)Li3Cr2Fe octahedra, corners with two equivalent O(7)Li3Cr2Fe octahedra, corners with two equivalent O(11)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(10)Li3Cr2Fe octahedra, edges with two equivalent O(5)Li3Cr2Fe octahedra, and edges with two equivalent O(4)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(6), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(12)Li3Cr2Fe octahedra, corners with two equivalent O(7)Li3Cr2Fe octahedra, corners with two equivalent O(11)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra, edges with two equivalent O(4)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, and edges with two equivalent O(8)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Cr(3), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(5)Li3Cr2Fe octahedra, corners with two equivalent O(1)Li3CrFe2 octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(12)Li3Cr2Fe octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, and edges with two equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Cr(2), one Cr(3), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(10)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, corners with two equivalent O(8)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(12)Li3Cr2Fe octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, and edges with two equivalent O(7)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(6), one Cr(3), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(10)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, corners with two equivalent O(8)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(12)Li3Cr2Fe octahedra, edges with two equivalent O(11)Li3CrFe2 octahedra, and edges with two equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(5), one Cr(1), one Cr(2), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(9)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(10)Li3Cr2Fe octahedra, edges with two equivalent O(5)Li3Cr2Fe octahedra, and edges with two equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(6), one Cr(1), one Fe(2), and one Fe(3) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(5)Li3Cr2Fe octahedra, corners with two equivalent O(1)Li3CrFe2 octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(9)Li3Cr2Fe octahedra, edges with two equivalent O(11)Li3CrFe2 octahedra, and edges with two equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Li(3), one Li(5), one Li(6), one Cr(1), one Cr(2), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(12)Li3Cr2Fe octahedra, corners with two equivalent O(7)Li3Cr2Fe octahedra, corners with two equivalent O(11)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(10)Li3Cr2Fe octahedra, edges with two equivalent O(1)Li3CrFe2 octahedra, and edges with two equivalent O(8)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Li(5), one Cr(2), one Cr(3), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(5)Li3Cr2Fe octahedra, corners with two equivalent O(1)Li3CrFe2 octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, edges with two equivalent O(7)Li3Cr2Fe octahedra, and edges with two equivalent O(9)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Li(6), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(9)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, and edges with two equivalent O(8)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), one Li(6), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(9)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(5)Li3Cr2Fe octahedra, edges with two equivalent O(4)Li3CrFe2 octahedra, and edges with two equivalent O(6)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.930
_cell_length_c   7.832
_cell_angle_alpha   79.012
_cell_angle_beta   77.508
_cell_angle_gamma   73.423
_symmetry_Int_Tables_number   1
_cell_volume   220.128
_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
  Li  Li0  1  0.997  0.667  0.333  1.0
  Li  Li1  1  0.499  0.834  0.168  1.0
  Li  Li2  1  0.004  0.332  0.667  1.0
  Li  Li3  1  0.999  0.001  0.000  1.0
  Li  Li4  1  0.500  0.500  0.499  1.0
  Li  Li5  1  0.501  0.166  0.833  1.0
  Cr  Cr6  1  0.000  0.835  0.664  1.0
  Cr  Cr7  1  0.000  0.165  0.335  1.0
  Cr  Cr8  1  0.500  0.331  0.169  1.0
  Fe  Fe9  1  1.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.669  0.831  1.0
  Fe  Fe11  1  0.500  1.000  0.500  1.0
  O  O12  1  0.741  0.687  0.587  1.0
  O  O13  1  0.757  0.482  0.244  1.0
  O  O14  1  0.759  0.821  0.908  1.0
  O  O15  1  0.258  0.651  0.078  1.0
  O  O16  1  0.738  0.015  0.263  1.0
  O  O17  1  0.741  0.347  0.925  1.0
  O  O18  1  0.246  0.853  0.426  1.0
  O  O19  1  0.260  0.987  0.737  1.0
  O  O20  1  0.754  0.148  0.574  1.0
  O  O21  1  0.262  0.312  0.411  1.0
  O  O22  1  0.241  0.517  0.755  1.0
  O  O23  1  0.242  0.180  0.093  1.0
[/CIF]
.
The material structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the fourth Li site, Li(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Cr(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(11), one O(2), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the sixth Li site, Li(6) is bonded to one O(11), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(11), one O(3), one O(7), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Cr site, Cr(2) is bonded to one O(10), one O(12), one O(2), one O(5), one O(7), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Cr site, Cr(3) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(5), one Cr(1), one Fe(2), and one Fe(3) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(10)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, corners with two equivalent O(8)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(7)Li3Cr2Fe octahedra, edges with two equivalent O(9)Li3Cr2Fe octahedra, and edges with two equivalent O(11)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(12)Li3Cr2Fe octahedra, corners with two equivalent O(7)Li3Cr2Fe octahedra, corners with two equivalent O(11)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(10)Li3Cr2Fe octahedra, edges with two equivalent O(5)Li3Cr2Fe octahedra, and edges with two equivalent O(4)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(6), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(12)Li3Cr2Fe octahedra, corners with two equivalent O(7)Li3Cr2Fe octahedra, corners with two equivalent O(11)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra, edges with two equivalent O(4)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, and edges with two equivalent O(8)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Cr(3), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(5)Li3Cr2Fe octahedra, corners with two equivalent O(1)Li3CrFe2 octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(12)Li3Cr2Fe octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, and edges with two equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Cr(2), one Cr(3), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(10)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, corners with two equivalent O(8)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(12)Li3Cr2Fe octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, and edges with two equivalent O(7)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(6), one Cr(3), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(10)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3CrFe2 octahedra, corners with two equivalent O(8)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(12)Li3Cr2Fe octahedra, edges with two equivalent O(11)Li3CrFe2 octahedra, and edges with two equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(5), one Cr(1), one Cr(2), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(9)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(10)Li3Cr2Fe octahedra, edges with two equivalent O(5)Li3Cr2Fe octahedra, and edges with two equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(6), one Cr(1), one Fe(2), and one Fe(3) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(5)Li3Cr2Fe octahedra, corners with two equivalent O(1)Li3CrFe2 octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(9)Li3Cr2Fe octahedra, edges with two equivalent O(11)Li3CrFe2 octahedra, and edges with two equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Li(3), one Li(5), one Li(6), one Cr(1), one Cr(2), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(12)Li3Cr2Fe octahedra, corners with two equivalent O(7)Li3Cr2Fe octahedra, corners with two equivalent O(11)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(6)Li3CrFe2 octahedra, edges with two equivalent O(10)Li3Cr2Fe octahedra, edges with two equivalent O(1)Li3CrFe2 octahedra, and edges with two equivalent O(8)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Li(5), one Cr(2), one Cr(3), and one Fe(3) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(5)Li3Cr2Fe octahedra, corners with two equivalent O(1)Li3CrFe2 octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3Cr2Fe octahedra,  an edgeedge with one O(1)Li3CrFe2 octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, edges with two equivalent O(7)Li3Cr2Fe octahedra, and edges with two equivalent O(9)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Li(6), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(9)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(12)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(9)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, and edges with two equivalent O(8)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), one Li(6), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(9)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra,  an edgeedge with one O(10)Li3Cr2Fe octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(7)Li3Cr2Fe octahedra,  an edgeedge with one O(11)Li3CrFe2 octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(8)Li3CrFe2 octahedra, edges with two equivalent O(5)Li3Cr2Fe octahedra, edges with two equivalent O(4)Li3CrFe2 octahedra, and edges with two equivalent O(6)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.930
_cell_length_c   7.832
_cell_angle_alpha   79.012
_cell_angle_beta   77.508
_cell_angle_gamma   73.423
_symmetry_Int_Tables_number   1
_cell_volume   220.128
_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
  Li  Li0  1  0.997  0.667  0.333  1.0
  Li  Li1  1  0.499  0.834  0.168  1.0
  Li  Li2  1  0.004  0.332  0.667  1.0
  Li  Li3  1  0.999  0.001  0.000  1.0
  Li  Li4  1  0.500  0.500  0.499  1.0
  Li  Li5  1  0.501  0.166  0.833  1.0
  Cr  Cr6  1  0.000  0.835  0.664  1.0
  Cr  Cr7  1  0.000  0.165  0.335  1.0
  Cr  Cr8  1  0.500  0.331  0.169  1.0
  Fe  Fe9  1  1.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.669  0.831  1.0
  Fe  Fe11  1  0.500  1.000  0.500  1.0
  O  O12  1  0.741  0.687  0.587  1.0
  O  O13  1  0.757  0.482  0.244  1.0
  O  O14  1  0.759  0.821  0.908  1.0
  O  O15  1  0.258  0.651  0.078  1.0
  O  O16  1  0.738  0.015  0.263  1.0
  O  O17  1  0.741  0.347  0.925  1.0
  O  O18  1  0.246  0.853  0.426  1.0
  O  O19  1  0.260  0.987  0.737  1.0
  O  O20  1  0.754  0.148  0.574  1.0
  O  O21  1  0.262  0.312  0.411  1.0
  O  O22  1  0.241  0.517  0.755  1.0
  O  O23  1  0.242  0.180  0.093  1.0
[/CIF]
.