The material described by CsCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1) and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CsCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   3.969
_cell_length_c   9.689
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.666
_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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.000  0.149  1.0
  Cu  Cu2  1  0.500  0.000  0.851  1.0
  Cu  Cu3  1  0.000  0.500  0.851  1.0
  Cu  Cu4  1  0.000  0.500  0.149  1.0
  S  S5  1  0.500  0.500  0.729  1.0
  S  S6  1  0.500  0.500  0.271  1.0
  S  S7  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material described by CsCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1) and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CsCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   3.969
_cell_length_c   9.689
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.666
_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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.000  0.149  1.0
  Cu  Cu2  1  0.500  0.000  0.851  1.0
  Cu  Cu3  1  0.000  0.500  0.851  1.0
  Cu  Cu4  1  0.000  0.500  0.149  1.0
  S  S5  1  0.500  0.500  0.729  1.0
  S  S6  1  0.500  0.500  0.271  1.0
  S  S7  1  0.000  0.000  0.000  1.0
[/CIF]
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