The material described by Cs12Sn2As6O 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 distorted single-bond geometry to two equivalent Cs(2), four equivalent As(1), and one O(1) atom. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Sn(1), and six equivalent As(1) atoms. Sn(1) is bonded in a trigonal planar geometry to six equivalent Cs(2) and three equivalent As(1) atoms. As(1) is bonded in a 11-coordinate geometry to four equivalent Cs(1), six equivalent Cs(2), and one Sn(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Cs(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs12Sn2As6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.415
_cell_length_b   12.415
_cell_length_c   6.432
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   858.575
_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  0.234  0.117  0.270  1.0
  Cs  Cs1  1  0.883  0.117  0.270  1.0
  Cs  Cs2  1  0.883  0.766  0.270  1.0
  Cs  Cs3  1  0.766  0.883  0.730  1.0
  Cs  Cs4  1  0.117  0.883  0.730  1.0
  Cs  Cs5  1  0.117  0.234  0.730  1.0
  Cs  Cs6  1  0.909  0.454  0.249  1.0
  Cs  Cs7  1  0.546  0.454  0.249  1.0
  Cs  Cs8  1  0.546  0.091  0.249  1.0
  Cs  Cs9  1  0.091  0.546  0.751  1.0
  Cs  Cs10  1  0.454  0.546  0.751  1.0
  Cs  Cs11  1  0.454  0.909  0.751  1.0
  Sn  Sn12  1  0.667  0.333  0.749  1.0
  Sn  Sn13  1  0.333  0.667  0.251  1.0
  As  As14  1  0.573  0.787  0.252  1.0
  As  As15  1  0.213  0.787  0.252  1.0
  As  As16  1  0.213  0.427  0.252  1.0
  As  As17  1  0.427  0.213  0.748  1.0
  As  As18  1  0.787  0.213  0.748  1.0
  As  As19  1  0.787  0.573  0.748  1.0
  O  O20  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Cs12Sn2As6O 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 distorted single-bond geometry to two equivalent Cs(2), four equivalent As(1), and one O(1) atom. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Sn(1), and six equivalent As(1) atoms. Sn(1) is bonded in a trigonal planar geometry to six equivalent Cs(2) and three equivalent As(1) atoms. As(1) is bonded in a 11-coordinate geometry to four equivalent Cs(1), six equivalent Cs(2), and one Sn(1) atom. O(1) is bonded in an octahedral geometry to six equivalent Cs(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs12Sn2As6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.415
_cell_length_b   12.415
_cell_length_c   6.432
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   858.575
_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  0.234  0.117  0.270  1.0
  Cs  Cs1  1  0.883  0.117  0.270  1.0
  Cs  Cs2  1  0.883  0.766  0.270  1.0
  Cs  Cs3  1  0.766  0.883  0.730  1.0
  Cs  Cs4  1  0.117  0.883  0.730  1.0
  Cs  Cs5  1  0.117  0.234  0.730  1.0
  Cs  Cs6  1  0.909  0.454  0.249  1.0
  Cs  Cs7  1  0.546  0.454  0.249  1.0
  Cs  Cs8  1  0.546  0.091  0.249  1.0
  Cs  Cs9  1  0.091  0.546  0.751  1.0
  Cs  Cs10  1  0.454  0.546  0.751  1.0
  Cs  Cs11  1  0.454  0.909  0.751  1.0
  Sn  Sn12  1  0.667  0.333  0.749  1.0
  Sn  Sn13  1  0.333  0.667  0.251  1.0
  As  As14  1  0.573  0.787  0.252  1.0
  As  As15  1  0.213  0.787  0.252  1.0
  As  As16  1  0.213  0.427  0.252  1.0
  As  As17  1  0.427  0.213  0.748  1.0
  As  As18  1  0.787  0.213  0.748  1.0
  As  As19  1  0.787  0.573  0.748  1.0
  O  O20  1  0.000  0.000  0.500  1.0
[/CIF]
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