The material structure described by CsCuTeS3 crystallizes in the cubic P2_13 space group. Cs(1) is bonded in a 7-coordinate geometry to one Cu(1) and six equivalent S(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(1) and three equivalent S(1) atoms. Te(1) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. S(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Cu(1), and one Te(1) atom. is represented by the CIF file [CIF]
data_CsCuTeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.194
_cell_length_b   9.194
_cell_length_c   9.194
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   777.047
_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
  Cs  Cs0  1  0.418  0.418  0.418  1.0
  Cs  Cs1  1  0.082  0.582  0.918  1.0
  Cs  Cs2  1  0.582  0.918  0.082  1.0
  Cs  Cs3  1  0.918  0.082  0.582  1.0
  Cu  Cu4  1  0.647  0.647  0.647  1.0
  Cu  Cu5  1  0.853  0.353  0.147  1.0
  Cu  Cu6  1  0.353  0.147  0.853  1.0
  Cu  Cu7  1  0.147  0.853  0.353  1.0
  Te  Te8  1  0.071  0.071  0.071  1.0
  Te  Te9  1  0.429  0.929  0.571  1.0
  Te  Te10  1  0.929  0.571  0.429  1.0
  Te  Te11  1  0.571  0.429  0.929  1.0
  S  S12  1  0.032  0.363  0.311  1.0
  S  S13  1  0.468  0.637  0.811  1.0
  S  S14  1  0.968  0.863  0.189  1.0
  S  S15  1  0.311  0.032  0.363  1.0
  S  S16  1  0.532  0.137  0.689  1.0
  S  S17  1  0.811  0.468  0.637  1.0
  S  S18  1  0.189  0.968  0.863  1.0
  S  S19  1  0.689  0.532  0.137  1.0
  S  S20  1  0.363  0.311  0.032  1.0
  S  S21  1  0.863  0.189  0.968  1.0
  S  S22  1  0.137  0.689  0.532  1.0
  S  S23  1  0.637  0.811  0.468  1.0
[/CIF]
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The material structure described by CsCuTeS3 crystallizes in the cubic P2_13 space group. Cs(1) is bonded in a 7-coordinate geometry to one Cu(1) and six equivalent S(1) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one Cs(1) and three equivalent S(1) atoms. Te(1) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. S(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Cu(1), and one Te(1) atom. is represented by the CIF file [CIF]
data_CsCuTeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.194
_cell_length_b   9.194
_cell_length_c   9.194
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   777.047
_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
  Cs  Cs0  1  0.418  0.418  0.418  1.0
  Cs  Cs1  1  0.082  0.582  0.918  1.0
  Cs  Cs2  1  0.582  0.918  0.082  1.0
  Cs  Cs3  1  0.918  0.082  0.582  1.0
  Cu  Cu4  1  0.647  0.647  0.647  1.0
  Cu  Cu5  1  0.853  0.353  0.147  1.0
  Cu  Cu6  1  0.353  0.147  0.853  1.0
  Cu  Cu7  1  0.147  0.853  0.353  1.0
  Te  Te8  1  0.071  0.071  0.071  1.0
  Te  Te9  1  0.429  0.929  0.571  1.0
  Te  Te10  1  0.929  0.571  0.429  1.0
  Te  Te11  1  0.571  0.429  0.929  1.0
  S  S12  1  0.032  0.363  0.311  1.0
  S  S13  1  0.468  0.637  0.811  1.0
  S  S14  1  0.968  0.863  0.189  1.0
  S  S15  1  0.311  0.032  0.363  1.0
  S  S16  1  0.532  0.137  0.689  1.0
  S  S17  1  0.811  0.468  0.637  1.0
  S  S18  1  0.189  0.968  0.863  1.0
  S  S19  1  0.689  0.532  0.137  1.0
  S  S20  1  0.363  0.311  0.032  1.0
  S  S21  1  0.863  0.189  0.968  1.0
  S  S22  1  0.137  0.689  0.532  1.0
  S  S23  1  0.637  0.811  0.468  1.0
[/CIF]
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