The material structure described by Cs3Ho7Se12 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one Se(12), two equivalent Se(1), two equivalent Se(5), and two equivalent Se(9) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Se(11), two equivalent Se(10), two equivalent Se(2), and two equivalent Se(6) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Se(10), one Se(6), two equivalent Se(3), and two equivalent Se(4) atoms. There are seven inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one Se(1), one Se(3), two equivalent Se(6), and two equivalent Se(7) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Ho site, Ho(2) is bonded to one Se(2), one Se(4), two equivalent Se(5), and two equivalent Se(8) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Ho site, Ho(3) is bonded to one Se(7), one Se(9), two equivalent Se(11), and two equivalent Se(3) atoms to form edge-sharing HoSe6 octahedra. In the fourth Ho site, Ho(4) is bonded to one Se(10), one Se(8), two equivalent Se(12), and two equivalent Se(4) atoms to form edge-sharing HoSe6 octahedra. In the fifth Ho site, Ho(5) is bonded to one Se(11), one Se(5), two equivalent Se(2), and two equivalent Se(7) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the sixth Ho site, Ho(6) is bonded to one Se(12), one Se(6), two equivalent Se(1), and two equivalent Se(8) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the seventh Ho site, Ho(7) is bonded to one Se(11), one Se(12), two equivalent Se(10), and two equivalent Se(9) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), one Ho(1), and two equivalent Ho(6) atoms to form distorted SeCs2Ho3 trigonal bipyramids that share  a cornercorner with one Se(3)Cs2Ho3 square pyramid, corners with two equivalent Se(5)Cs2Ho3 square pyramids, corners with two equivalent Se(7)Ho5 square pyramids, corners with two equivalent Se(8)Ho5 square pyramids,  an edgeedge with one Se(5)Cs2Ho3 square pyramid,  an edgeedge with one Se(8)Ho5 square pyramid, edges with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, and edges with two equivalent Se(12)CsHo4 trigonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent Cs(2), one Ho(2), and two equivalent Ho(5) atoms to form distorted SeCs2Ho3 trigonal bipyramids that share corners with two equivalent Se(7)Ho5 square pyramids, corners with two equivalent Se(8)Ho5 square pyramids,  an edgeedge with one Se(7)Ho5 square pyramid, edges with two equivalent Se(5)Cs2Ho3 square pyramids, edges with two equivalent Se(2)Cs2Ho3 trigonal bipyramids, and edges with two equivalent Se(11)CsHo4 trigonal bipyramids. In the third Se site, Se(3) is bonded to two equivalent Cs(3), one Ho(1), and two equivalent Ho(3) atoms to form distorted SeCs2Ho3 square pyramids that share  a cornercorner with one Se(1)Cs2Ho3 trigonal bipyramid, corners with two equivalent Se(11)CsHo4 trigonal bipyramids, edges with two equivalent Se(3)Cs2Ho3 square pyramids, edges with two equivalent Se(7)Ho5 square pyramids, and  an edgeedge with one Se(11)CsHo4 trigonal bipyramid. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent Cs(3), one Ho(2), and two equivalent Ho(4) atoms. In the fifth Se site, Se(5) is bonded to two equivalent Cs(1), one Ho(5), and two equivalent Ho(2) atoms to form distorted SeCs2Ho3 square pyramids that share corners with two equivalent Se(7)Ho5 square pyramids, corners with two equivalent Se(8)Ho5 square pyramids,  a cornercorner with one Se(11)CsHo4 trigonal bipyramid, corners with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, corners with two equivalent Se(12)CsHo4 trigonal bipyramids,  an edgeedge with one Se(8)Ho5 square pyramid, edges with two equivalent Se(5)Cs2Ho3 square pyramids,  an edgeedge with one Se(1)Cs2Ho3 trigonal bipyramid, and edges with two equivalent Se(2)Cs2Ho3 trigonal bipyramids. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(2), one Ho(6), and two equivalent Ho(1) atoms. In the seventh Se site, Se(7) is bonded to one Ho(3), two equivalent Ho(1), and two equivalent Ho(5) atoms to form SeHo5 square pyramids that share corners with two equivalent Se(5)Cs2Ho3 square pyramids, corners with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, corners with two equivalent Se(2)Cs2Ho3 trigonal bipyramids, edges with two equivalent Se(3)Cs2Ho3 square pyramids, edges with two equivalent Se(7)Ho5 square pyramids,  an edgeedge with one Se(2)Cs2Ho3 trigonal bipyramid, and edges with two equivalent Se(11)CsHo4 trigonal bipyramids. In the eighth Se site, Se(8) is bonded to one Ho(4), two equivalent Ho(2), and two equivalent Ho(6) atoms to form SeHo5 square pyramids that share corners with two equivalent Se(5)Cs2Ho3 square pyramids, corners with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, corners with two equivalent Se(2)Cs2Ho3 trigonal bipyramids,  an edgeedge with one Se(5)Cs2Ho3 square pyramid, edges with two equivalent Se(8)Ho5 square pyramids,  an edgeedge with one Se(1)Cs2Ho3 trigonal bipyramid, and edges with two equivalent Se(12)CsHo4 trigonal bipyramids. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Ho(3), and two equivalent Ho(7) atoms. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(2), one Ho(4), and two equivalent Ho(7) atoms. In the eleventh Se site, Se(11) is bonded to one Cs(2), one Ho(5), one Ho(7), and two equivalent Ho(3) atoms to form distorted SeCsHo4 trigonal bipyramids that share  a cornercorner with one Se(5)Cs2Ho3 square pyramid, corners with two equivalent Se(3)Cs2Ho3 square pyramids,  a cornercorner with one Se(12)CsHo4 trigonal bipyramid, corners with two equivalent Se(11)CsHo4 trigonal bipyramids,  an edgeedge with one Se(3)Cs2Ho3 square pyramid, edges with two equivalent Se(7)Ho5 square pyramids, and edges with two equivalent Se(2)Cs2Ho3 trigonal bipyramids. In the twelfth Se site, Se(12) is bonded to one Cs(1), one Ho(6), one Ho(7), and two equivalent Ho(4) atoms to form distorted SeCsHo4 trigonal bipyramids that share corners with two equivalent Se(5)Cs2Ho3 square pyramids,  a cornercorner with one Se(11)CsHo4 trigonal bipyramid, corners with two equivalent Se(12)CsHo4 trigonal bipyramids, edges with two equivalent Se(8)Ho5 square pyramids, and edges with two equivalent Se(1)Cs2Ho3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cs3Ho7Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.156
_cell_length_b   12.909
_cell_length_c   26.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1414.102
_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
  Cs  Cs0  1  0.500  0.772  0.129  1.0
  Cs  Cs1  1  0.500  0.219  0.866  1.0
  Cs  Cs2  1  0.000  0.281  0.366  1.0
  Cs  Cs3  1  0.000  0.728  0.629  1.0
  Cs  Cs4  1  0.500  0.053  0.474  1.0
  Cs  Cs5  1  0.000  0.447  0.974  1.0
  Ho  Ho6  1  0.500  0.591  0.815  1.0
  Ho  Ho7  1  0.500  0.411  0.184  1.0
  Ho  Ho8  1  0.000  0.089  0.684  1.0
  Ho  Ho9  1  0.000  0.909  0.315  1.0
  Ho  Ho10  1  0.500  0.711  0.416  1.0
  Ho  Ho11  1  0.500  0.289  0.586  1.0
  Ho  Ho12  1  0.000  0.211  0.086  1.0
  Ho  Ho13  1  0.000  0.789  0.916  1.0
  Ho  Ho14  1  0.500  0.919  0.788  1.0
  Ho  Ho15  1  0.500  0.081  0.211  1.0
  Ho  Ho16  1  0.000  0.419  0.711  1.0
  Ho  Ho17  1  0.000  0.581  0.288  1.0
  Ho  Ho18  1  0.000  0.499  0.500  1.0
  Ho  Ho19  1  0.500  0.001  1.000  1.0
  Se  Se20  1  0.500  0.564  0.709  1.0
  Se  Se21  1  0.500  0.436  0.290  1.0
  Se  Se22  1  0.000  0.064  0.790  1.0
  Se  Se23  1  0.000  0.936  0.209  1.0
  Se  Se24  1  0.500  0.638  0.920  1.0
  Se  Se25  1  0.500  0.362  0.079  1.0
  Se  Se26  1  0.000  0.138  0.579  1.0
  Se  Se27  1  0.000  0.862  0.420  1.0
  Se  Se28  1  0.500  0.943  0.681  1.0
  Se  Se29  1  0.500  0.057  0.321  1.0
  Se  Se30  1  0.000  0.443  0.821  1.0
  Se  Se31  1  0.000  0.557  0.181  1.0
  Se  Se32  1  0.500  0.743  0.302  1.0
  Se  Se33  1  0.500  0.257  0.699  1.0
  Se  Se34  1  0.000  0.243  0.199  1.0
  Se  Se35  1  0.000  0.757  0.802  1.0
  Se  Se36  1  0.500  0.648  0.517  1.0
  Se  Se37  1  0.500  0.346  0.483  1.0
  Se  Se38  1  0.000  0.154  0.983  1.0
  Se  Se39  1  0.000  0.852  0.017  1.0
  Se  Se40  1  0.500  0.938  0.896  1.0
  Se  Se41  1  0.500  0.061  0.104  1.0
  Se  Se42  1  0.000  0.439  0.604  1.0
  Se  Se43  1  0.000  0.562  0.396  1.0
[/CIF]
.
The material structure described by Cs3Ho7Se12 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one Se(12), two equivalent Se(1), two equivalent Se(5), and two equivalent Se(9) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Se(11), two equivalent Se(10), two equivalent Se(2), and two equivalent Se(6) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Se(10), one Se(6), two equivalent Se(3), and two equivalent Se(4) atoms. There are seven inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one Se(1), one Se(3), two equivalent Se(6), and two equivalent Se(7) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Ho site, Ho(2) is bonded to one Se(2), one Se(4), two equivalent Se(5), and two equivalent Se(8) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Ho site, Ho(3) is bonded to one Se(7), one Se(9), two equivalent Se(11), and two equivalent Se(3) atoms to form edge-sharing HoSe6 octahedra. In the fourth Ho site, Ho(4) is bonded to one Se(10), one Se(8), two equivalent Se(12), and two equivalent Se(4) atoms to form edge-sharing HoSe6 octahedra. In the fifth Ho site, Ho(5) is bonded to one Se(11), one Se(5), two equivalent Se(2), and two equivalent Se(7) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-12°. In the sixth Ho site, Ho(6) is bonded to one Se(12), one Se(6), two equivalent Se(1), and two equivalent Se(8) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the seventh Ho site, Ho(7) is bonded to one Se(11), one Se(12), two equivalent Se(10), and two equivalent Se(9) atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), one Ho(1), and two equivalent Ho(6) atoms to form distorted SeCs2Ho3 trigonal bipyramids that share  a cornercorner with one Se(3)Cs2Ho3 square pyramid, corners with two equivalent Se(5)Cs2Ho3 square pyramids, corners with two equivalent Se(7)Ho5 square pyramids, corners with two equivalent Se(8)Ho5 square pyramids,  an edgeedge with one Se(5)Cs2Ho3 square pyramid,  an edgeedge with one Se(8)Ho5 square pyramid, edges with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, and edges with two equivalent Se(12)CsHo4 trigonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent Cs(2), one Ho(2), and two equivalent Ho(5) atoms to form distorted SeCs2Ho3 trigonal bipyramids that share corners with two equivalent Se(7)Ho5 square pyramids, corners with two equivalent Se(8)Ho5 square pyramids,  an edgeedge with one Se(7)Ho5 square pyramid, edges with two equivalent Se(5)Cs2Ho3 square pyramids, edges with two equivalent Se(2)Cs2Ho3 trigonal bipyramids, and edges with two equivalent Se(11)CsHo4 trigonal bipyramids. In the third Se site, Se(3) is bonded to two equivalent Cs(3), one Ho(1), and two equivalent Ho(3) atoms to form distorted SeCs2Ho3 square pyramids that share  a cornercorner with one Se(1)Cs2Ho3 trigonal bipyramid, corners with two equivalent Se(11)CsHo4 trigonal bipyramids, edges with two equivalent Se(3)Cs2Ho3 square pyramids, edges with two equivalent Se(7)Ho5 square pyramids, and  an edgeedge with one Se(11)CsHo4 trigonal bipyramid. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent Cs(3), one Ho(2), and two equivalent Ho(4) atoms. In the fifth Se site, Se(5) is bonded to two equivalent Cs(1), one Ho(5), and two equivalent Ho(2) atoms to form distorted SeCs2Ho3 square pyramids that share corners with two equivalent Se(7)Ho5 square pyramids, corners with two equivalent Se(8)Ho5 square pyramids,  a cornercorner with one Se(11)CsHo4 trigonal bipyramid, corners with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, corners with two equivalent Se(12)CsHo4 trigonal bipyramids,  an edgeedge with one Se(8)Ho5 square pyramid, edges with two equivalent Se(5)Cs2Ho3 square pyramids,  an edgeedge with one Se(1)Cs2Ho3 trigonal bipyramid, and edges with two equivalent Se(2)Cs2Ho3 trigonal bipyramids. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(2), one Ho(6), and two equivalent Ho(1) atoms. In the seventh Se site, Se(7) is bonded to one Ho(3), two equivalent Ho(1), and two equivalent Ho(5) atoms to form SeHo5 square pyramids that share corners with two equivalent Se(5)Cs2Ho3 square pyramids, corners with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, corners with two equivalent Se(2)Cs2Ho3 trigonal bipyramids, edges with two equivalent Se(3)Cs2Ho3 square pyramids, edges with two equivalent Se(7)Ho5 square pyramids,  an edgeedge with one Se(2)Cs2Ho3 trigonal bipyramid, and edges with two equivalent Se(11)CsHo4 trigonal bipyramids. In the eighth Se site, Se(8) is bonded to one Ho(4), two equivalent Ho(2), and two equivalent Ho(6) atoms to form SeHo5 square pyramids that share corners with two equivalent Se(5)Cs2Ho3 square pyramids, corners with two equivalent Se(1)Cs2Ho3 trigonal bipyramids, corners with two equivalent Se(2)Cs2Ho3 trigonal bipyramids,  an edgeedge with one Se(5)Cs2Ho3 square pyramid, edges with two equivalent Se(8)Ho5 square pyramids,  an edgeedge with one Se(1)Cs2Ho3 trigonal bipyramid, and edges with two equivalent Se(12)CsHo4 trigonal bipyramids. In the ninth Se site, Se(9) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Ho(3), and two equivalent Ho(7) atoms. In the tenth Se site, Se(10) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(2), one Ho(4), and two equivalent Ho(7) atoms. In the eleventh Se site, Se(11) is bonded to one Cs(2), one Ho(5), one Ho(7), and two equivalent Ho(3) atoms to form distorted SeCsHo4 trigonal bipyramids that share  a cornercorner with one Se(5)Cs2Ho3 square pyramid, corners with two equivalent Se(3)Cs2Ho3 square pyramids,  a cornercorner with one Se(12)CsHo4 trigonal bipyramid, corners with two equivalent Se(11)CsHo4 trigonal bipyramids,  an edgeedge with one Se(3)Cs2Ho3 square pyramid, edges with two equivalent Se(7)Ho5 square pyramids, and edges with two equivalent Se(2)Cs2Ho3 trigonal bipyramids. In the twelfth Se site, Se(12) is bonded to one Cs(1), one Ho(6), one Ho(7), and two equivalent Ho(4) atoms to form distorted SeCsHo4 trigonal bipyramids that share corners with two equivalent Se(5)Cs2Ho3 square pyramids,  a cornercorner with one Se(11)CsHo4 trigonal bipyramid, corners with two equivalent Se(12)CsHo4 trigonal bipyramids, edges with two equivalent Se(8)Ho5 square pyramids, and edges with two equivalent Se(1)Cs2Ho3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Cs3Ho7Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.156
_cell_length_b   12.909
_cell_length_c   26.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1414.102
_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
  Cs  Cs0  1  0.500  0.772  0.129  1.0
  Cs  Cs1  1  0.500  0.219  0.866  1.0
  Cs  Cs2  1  0.000  0.281  0.366  1.0
  Cs  Cs3  1  0.000  0.728  0.629  1.0
  Cs  Cs4  1  0.500  0.053  0.474  1.0
  Cs  Cs5  1  0.000  0.447  0.974  1.0
  Ho  Ho6  1  0.500  0.591  0.815  1.0
  Ho  Ho7  1  0.500  0.411  0.184  1.0
  Ho  Ho8  1  0.000  0.089  0.684  1.0
  Ho  Ho9  1  0.000  0.909  0.315  1.0
  Ho  Ho10  1  0.500  0.711  0.416  1.0
  Ho  Ho11  1  0.500  0.289  0.586  1.0
  Ho  Ho12  1  0.000  0.211  0.086  1.0
  Ho  Ho13  1  0.000  0.789  0.916  1.0
  Ho  Ho14  1  0.500  0.919  0.788  1.0
  Ho  Ho15  1  0.500  0.081  0.211  1.0
  Ho  Ho16  1  0.000  0.419  0.711  1.0
  Ho  Ho17  1  0.000  0.581  0.288  1.0
  Ho  Ho18  1  0.000  0.499  0.500  1.0
  Ho  Ho19  1  0.500  0.001  1.000  1.0
  Se  Se20  1  0.500  0.564  0.709  1.0
  Se  Se21  1  0.500  0.436  0.290  1.0
  Se  Se22  1  0.000  0.064  0.790  1.0
  Se  Se23  1  0.000  0.936  0.209  1.0
  Se  Se24  1  0.500  0.638  0.920  1.0
  Se  Se25  1  0.500  0.362  0.079  1.0
  Se  Se26  1  0.000  0.138  0.579  1.0
  Se  Se27  1  0.000  0.862  0.420  1.0
  Se  Se28  1  0.500  0.943  0.681  1.0
  Se  Se29  1  0.500  0.057  0.321  1.0
  Se  Se30  1  0.000  0.443  0.821  1.0
  Se  Se31  1  0.000  0.557  0.181  1.0
  Se  Se32  1  0.500  0.743  0.302  1.0
  Se  Se33  1  0.500  0.257  0.699  1.0
  Se  Se34  1  0.000  0.243  0.199  1.0
  Se  Se35  1  0.000  0.757  0.802  1.0
  Se  Se36  1  0.500  0.648  0.517  1.0
  Se  Se37  1  0.500  0.346  0.483  1.0
  Se  Se38  1  0.000  0.154  0.983  1.0
  Se  Se39  1  0.000  0.852  0.017  1.0
  Se  Se40  1  0.500  0.938  0.896  1.0
  Se  Se41  1  0.500  0.061  0.104  1.0
  Se  Se42  1  0.000  0.439  0.604  1.0
  Se  Se43  1  0.000  0.562  0.396  1.0
[/CIF]
.