The material described by Cs12Sn2Sb6O crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Sn(1), and six equivalent Sb(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted single-bond geometry to four equivalent Sb(1) and one O(1) atom. Sn(1) is bonded in a distorted trigonal planar geometry to six equivalent Cs(1) and three equivalent Sb(1) atoms. Sb(1) is bonded in a 11-coordinate geometry to four equivalent Cs(2), six equivalent Cs(1), and one Sn(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Cs(2) atoms. is represented by the CIF card [CIF]
data_Cs12Sn2Sb6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.517
_cell_length_b   13.293
_cell_length_c   13.293
_cell_angle_alpha   120.023
_cell_angle_beta   90.008
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   997.205
_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
  Cs  Cs0  1  0.751  0.546  0.093  1.0
  Cs  Cs1  1  0.751  0.546  0.454  1.0
  Cs  Cs2  1  0.751  0.907  0.454  1.0
  Cs  Cs3  1  0.249  0.454  0.907  1.0
  Cs  Cs4  1  0.249  0.454  0.546  1.0
  Cs  Cs5  1  0.249  0.093  0.546  1.0
  Cs  Cs6  1  0.728  0.885  0.770  1.0
  Cs  Cs7  1  0.728  0.885  0.115  1.0
  Cs  Cs8  1  0.728  0.230  0.115  1.0
  Cs  Cs9  1  0.272  0.115  0.230  1.0
  Cs  Cs10  1  0.272  0.115  0.885  1.0
  Cs  Cs11  1  0.272  0.770  0.885  1.0
  Sn  Sn12  1  0.251  0.667  0.333  1.0
  Sn  Sn13  1  0.749  0.333  0.667  1.0
  Sb  Sb14  1  0.750  0.213  0.425  1.0
  Sb  Sb15  1  0.750  0.213  0.787  1.0
  Sb  Sb16  1  0.750  0.575  0.787  1.0
  Sb  Sb17  1  0.250  0.787  0.575  1.0
  Sb  Sb18  1  0.250  0.787  0.213  1.0
  Sb  Sb19  1  0.250  0.425  0.213  1.0
  O  O20  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by Cs12Sn2Sb6O crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Sn(1), and six equivalent Sb(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted single-bond geometry to four equivalent Sb(1) and one O(1) atom. Sn(1) is bonded in a distorted trigonal planar geometry to six equivalent Cs(1) and three equivalent Sb(1) atoms. Sb(1) is bonded in a 11-coordinate geometry to four equivalent Cs(2), six equivalent Cs(1), and one Sn(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Cs(2) atoms. is represented by the CIF card [CIF]
data_Cs12Sn2Sb6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.517
_cell_length_b   13.293
_cell_length_c   13.293
_cell_angle_alpha   120.023
_cell_angle_beta   90.008
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   997.205
_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
  Cs  Cs0  1  0.751  0.546  0.093  1.0
  Cs  Cs1  1  0.751  0.546  0.454  1.0
  Cs  Cs2  1  0.751  0.907  0.454  1.0
  Cs  Cs3  1  0.249  0.454  0.907  1.0
  Cs  Cs4  1  0.249  0.454  0.546  1.0
  Cs  Cs5  1  0.249  0.093  0.546  1.0
  Cs  Cs6  1  0.728  0.885  0.770  1.0
  Cs  Cs7  1  0.728  0.885  0.115  1.0
  Cs  Cs8  1  0.728  0.230  0.115  1.0
  Cs  Cs9  1  0.272  0.115  0.230  1.0
  Cs  Cs10  1  0.272  0.115  0.885  1.0
  Cs  Cs11  1  0.272  0.770  0.885  1.0
  Sn  Sn12  1  0.251  0.667  0.333  1.0
  Sn  Sn13  1  0.749  0.333  0.667  1.0
  Sb  Sb14  1  0.750  0.213  0.425  1.0
  Sb  Sb15  1  0.750  0.213  0.787  1.0
  Sb  Sb16  1  0.750  0.575  0.787  1.0
  Sb  Sb17  1  0.250  0.787  0.575  1.0
  Sb  Sb18  1  0.250  0.787  0.213  1.0
  Sb  Sb19  1  0.250  0.425  0.213  1.0
  O  O20  1  0.500  0.000  0.000  1.0
[/CIF]
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