The material described by CuTlPS3 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted trigonal planar geometry to two equivalent Tl(1), one S(1), one S(2), and one S(3) atom. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one S(1), and one S(2) atom. P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Cu(1), one Tl(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Cu(1), one Tl(1), and one P(1) atom. In the third S site, S(3) is bonded in a water-like geometry to one Cu(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.361
_cell_length_b   9.167
_cell_length_c   10.901
_cell_angle_alpha   90.000
_cell_angle_beta   129.879
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   564.462
_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
  Tl  Tl0  1  0.200  0.481  0.763  1.0
  Tl  Tl1  1  0.800  0.981  0.737  1.0
  Tl  Tl2  1  0.800  0.519  0.237  1.0
  Tl  Tl3  1  0.200  0.019  0.263  1.0
  Cu  Cu4  1  0.415  0.167  0.737  1.0
  Cu  Cu5  1  0.585  0.667  0.763  1.0
  Cu  Cu6  1  0.585  0.833  0.263  1.0
  Cu  Cu7  1  0.415  0.333  0.237  1.0
  P  P8  1  0.571  0.398  0.575  1.0
  P  P9  1  0.429  0.898  0.925  1.0
  P  P10  1  0.429  0.602  0.425  1.0
  P  P11  1  0.571  0.102  0.075  1.0
  S  S12  1  0.721  0.283  0.499  1.0
  S  S13  1  0.279  0.783  0.001  1.0
  S  S14  1  0.279  0.717  0.501  1.0
  S  S15  1  0.721  0.217  0.999  1.0
  S  S16  1  0.194  0.971  0.697  1.0
  S  S17  1  0.806  0.471  0.803  1.0
  S  S18  1  0.806  0.029  0.303  1.0
  S  S19  1  0.194  0.529  0.197  1.0
  S  S20  1  0.281  0.287  0.518  1.0
  S  S21  1  0.719  0.787  0.982  1.0
  S  S22  1  0.719  0.713  0.482  1.0
  S  S23  1  0.281  0.213  0.018  1.0
[/CIF]
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The material described by CuTlPS3 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted trigonal planar geometry to two equivalent Tl(1), one S(1), one S(2), and one S(3) atom. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one S(1), and one S(2) atom. P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Cu(1), one Tl(1), and one P(1) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Cu(1), one Tl(1), and one P(1) atom. In the third S site, S(3) is bonded in a water-like geometry to one Cu(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCuPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.361
_cell_length_b   9.167
_cell_length_c   10.901
_cell_angle_alpha   90.000
_cell_angle_beta   129.879
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   564.462
_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
  Tl  Tl0  1  0.200  0.481  0.763  1.0
  Tl  Tl1  1  0.800  0.981  0.737  1.0
  Tl  Tl2  1  0.800  0.519  0.237  1.0
  Tl  Tl3  1  0.200  0.019  0.263  1.0
  Cu  Cu4  1  0.415  0.167  0.737  1.0
  Cu  Cu5  1  0.585  0.667  0.763  1.0
  Cu  Cu6  1  0.585  0.833  0.263  1.0
  Cu  Cu7  1  0.415  0.333  0.237  1.0
  P  P8  1  0.571  0.398  0.575  1.0
  P  P9  1  0.429  0.898  0.925  1.0
  P  P10  1  0.429  0.602  0.425  1.0
  P  P11  1  0.571  0.102  0.075  1.0
  S  S12  1  0.721  0.283  0.499  1.0
  S  S13  1  0.279  0.783  0.001  1.0
  S  S14  1  0.279  0.717  0.501  1.0
  S  S15  1  0.721  0.217  0.999  1.0
  S  S16  1  0.194  0.971  0.697  1.0
  S  S17  1  0.806  0.471  0.803  1.0
  S  S18  1  0.806  0.029  0.303  1.0
  S  S19  1  0.194  0.529  0.197  1.0
  S  S20  1  0.281  0.287  0.518  1.0
  S  S21  1  0.719  0.787  0.982  1.0
  S  S22  1  0.719  0.713  0.482  1.0
  S  S23  1  0.281  0.213  0.018  1.0
[/CIF]
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