The material structure described by Ta3(CuS3)2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms. In the second Ta site, Ta(2) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(5) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. In the third Ta site, Ta(3) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(2), and two equivalent S(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(3), one S(5), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ta(2), two equivalent Ta(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STa3Cu2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Ta(3), and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ta(3), two equivalent Ta(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ta(2), two equivalent Ta(1), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ta(3), two equivalent Ta(2), and one Cu(2) atom. In the sixth S site, S(6) is bonded to one Ta(1), two equivalent Ta(3), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing STa3Cu2 square pyramids. is represented by the CIF file [CIF]
data_Ta3(CuS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.880
_cell_length_c   13.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   158.177
_symmetry_Int_Tables_number   1
_cell_volume   381.269
_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  0.278  0.722  0.250  1.0
  Ta  Ta1  1  0.610  0.390  0.250  1.0
  Ta  Ta2  1  0.944  0.056  0.250  1.0
  Ta  Ta3  1  0.722  0.278  0.750  1.0
  Ta  Ta4  1  0.056  0.944  0.750  1.0
  Ta  Ta5  1  0.390  0.610  0.750  1.0
  Cu  Cu6  1  0.280  0.720  0.037  1.0
  Cu  Cu7  1  0.054  0.946  0.963  1.0
  Cu  Cu8  1  0.720  0.280  0.537  1.0
  Cu  Cu9  1  0.946  0.054  0.463  1.0
  S  S10  1  0.281  0.719  0.630  1.0
  S  S11  1  0.609  0.391  0.630  1.0
  S  S12  1  0.945  0.055  0.632  1.0
  S  S13  1  0.722  0.278  0.368  1.0
  S  S14  1  0.057  0.943  0.370  1.0
  S  S15  1  0.386  0.614  0.372  1.0
  S  S16  1  0.719  0.281  0.130  1.0
  S  S17  1  0.055  0.945  0.132  1.0
  S  S18  1  0.391  0.609  0.130  1.0
  S  S19  1  0.278  0.722  0.868  1.0
  S  S20  1  0.614  0.386  0.872  1.0
  S  S21  1  0.943  0.057  0.870  1.0
[/CIF]
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The material structure described by Ta3(CuS3)2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms. In the second Ta site, Ta(2) is bonded to one S(1), one S(4), two equivalent S(3), and two equivalent S(5) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. In the third Ta site, Ta(3) is bonded in a 6-coordinate geometry to one S(3), one S(5), two equivalent S(2), and two equivalent S(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(2), one S(4), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(3), one S(5), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ta(2), two equivalent Ta(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing STa3Cu2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Ta(3), and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ta(3), two equivalent Ta(2), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ta(2), two equivalent Ta(1), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ta(3), two equivalent Ta(2), and one Cu(2) atom. In the sixth S site, S(6) is bonded to one Ta(1), two equivalent Ta(3), and two equivalent Cu(2) atoms to form a mixture of distorted corner and edge-sharing STa3Cu2 square pyramids. is represented by the CIF file [CIF]
data_Ta3(CuS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.880
_cell_length_b   8.880
_cell_length_c   13.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   158.177
_symmetry_Int_Tables_number   1
_cell_volume   381.269
_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  0.278  0.722  0.250  1.0
  Ta  Ta1  1  0.610  0.390  0.250  1.0
  Ta  Ta2  1  0.944  0.056  0.250  1.0
  Ta  Ta3  1  0.722  0.278  0.750  1.0
  Ta  Ta4  1  0.056  0.944  0.750  1.0
  Ta  Ta5  1  0.390  0.610  0.750  1.0
  Cu  Cu6  1  0.280  0.720  0.037  1.0
  Cu  Cu7  1  0.054  0.946  0.963  1.0
  Cu  Cu8  1  0.720  0.280  0.537  1.0
  Cu  Cu9  1  0.946  0.054  0.463  1.0
  S  S10  1  0.281  0.719  0.630  1.0
  S  S11  1  0.609  0.391  0.630  1.0
  S  S12  1  0.945  0.055  0.632  1.0
  S  S13  1  0.722  0.278  0.368  1.0
  S  S14  1  0.057  0.943  0.370  1.0
  S  S15  1  0.386  0.614  0.372  1.0
  S  S16  1  0.719  0.281  0.130  1.0
  S  S17  1  0.055  0.945  0.132  1.0
  S  S18  1  0.391  0.609  0.130  1.0
  S  S19  1  0.278  0.722  0.868  1.0
  S  S20  1  0.614  0.386  0.872  1.0
  S  S21  1  0.943  0.057  0.870  1.0
[/CIF]
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