The material structure described by TaCuS2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ta(1) and three equivalent Cu(1) atoms to form distorted edge-sharing STa3Cu3 pentagonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ta(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.371
_cell_length_b   3.371
_cell_length_c   13.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.203
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.333  0.667  0.246  1.0
  Ta  Ta1  1  0.667  0.333  0.746  1.0
  Cu  Cu2  1  0.333  0.667  0.464  1.0
  Cu  Cu3  1  0.667  0.333  0.964  1.0
  S  S4  1  0.333  0.667  0.866  1.0
  S  S5  1  0.667  0.333  0.130  1.0
  S  S6  1  0.667  0.333  0.366  1.0
  S  S7  1  0.333  0.667  0.630  1.0
[/CIF]
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The material structure described by TaCuS2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2) and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ta(1) and three equivalent Cu(1) atoms to form distorted edge-sharing STa3Cu3 pentagonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ta(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.371
_cell_length_b   3.371
_cell_length_c   13.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.203
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.333  0.667  0.246  1.0
  Ta  Ta1  1  0.667  0.333  0.746  1.0
  Cu  Cu2  1  0.333  0.667  0.464  1.0
  Cu  Cu3  1  0.667  0.333  0.964  1.0
  S  S4  1  0.333  0.667  0.866  1.0
  S  S5  1  0.667  0.333  0.130  1.0
  S  S6  1  0.667  0.333  0.366  1.0
  S  S7  1  0.333  0.667  0.630  1.0
[/CIF]
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