The structure described by TaCr3(CuS4)2 crystallizes in the orthorhombic Pmn2_1 space group. Ta(1) is bonded in a 6-coordinate geometry to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share  a cornercorner with one Cr(2)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(1)S4 trigonal pyramids,  an edgeedge with one Cr(2)S4 tetrahedra, and  a faceface with one Cr(3)S4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one S(4), one S(6), and two equivalent S(1) atoms to form distorted CrS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 trigonal pyramids, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the third Cr site, Cr(3) is bonded to one S(3), one S(5), and two equivalent S(2) atoms to form distorted CrS4 trigonal pyramids that share corners with two equivalent Cu(2)S4 tetrahedra,  a cornercorner with one Cu(1)S4 trigonal pyramid, and  a faceface with one Cr(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent Cr(1)S6 octahedra,  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Cr(2)S4 tetrahedra, and  a cornercorner with one Cr(3)S4 trigonal pyramid. The corner-sharing octahedral tilt angles are 67°. In the second Cu site, Cu(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S4 tetrahedra,  a cornercorner with one Cu(1)S4 trigonal pyramid, and corners with two equivalent Cr(3)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 22-54°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ta(1), one Cr(1), one Cr(3), and one Cu(2) atom. In the third S site, S(3) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cu(1) atom. In the fourth S site, S(4) is bonded in a trigonal planar geometry to one Cr(2), one Cu(1), and one Cu(2) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ta(1), one Cr(1), and one Cr(3) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.846
_cell_length_b   7.688
_cell_length_c   12.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   542.501
_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  0.775  0.000  0.270  1.0
  Ta  Ta1  1  0.225  0.500  0.770  1.0
  Cr  Cr2  1  0.734  0.500  0.733  1.0
  Cr  Cr3  1  0.266  0.000  0.233  1.0
  Cr  Cr4  1  0.873  0.000  0.041  1.0
  Cr  Cr5  1  0.569  0.500  0.937  1.0
  Cr  Cr6  1  0.127  0.500  0.541  1.0
  Cr  Cr7  1  0.431  0.000  0.437  1.0
  Cu  Cu8  1  0.893  0.000  0.697  1.0
  Cu  Cu9  1  0.599  0.500  0.397  1.0
  Cu  Cu10  1  0.107  0.500  0.197  1.0
  Cu  Cu11  1  0.401  0.000  0.897  1.0
  S  S12  1  0.009  0.207  0.156  1.0
  S  S13  1  0.497  0.275  0.825  1.0
  S  S14  1  0.991  0.293  0.656  1.0
  S  S15  1  0.503  0.225  0.325  1.0
  S  S16  1  0.503  0.775  0.325  1.0
  S  S17  1  0.991  0.707  0.656  1.0
  S  S18  1  0.497  0.725  0.825  1.0
  S  S19  1  0.009  0.793  0.156  1.0
  S  S20  1  0.559  0.000  0.597  1.0
  S  S21  1  0.982  0.500  0.377  1.0
  S  S22  1  0.441  0.500  0.097  1.0
  S  S23  1  0.018  0.000  0.877  1.0
  S  S24  1  0.945  0.500  0.908  1.0
  S  S25  1  0.510  0.000  0.080  1.0
  S  S26  1  0.055  0.000  0.408  1.0
  S  S27  1  0.490  0.500  0.580  1.0
[/CIF]
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The structure described by TaCr3(CuS4)2 crystallizes in the orthorhombic Pmn2_1 space group. Ta(1) is bonded in a 6-coordinate geometry to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(5), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share  a cornercorner with one Cr(2)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, corners with two equivalent Cu(1)S4 trigonal pyramids,  an edgeedge with one Cr(2)S4 tetrahedra, and  a faceface with one Cr(3)S4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one S(4), one S(6), and two equivalent S(1) atoms to form distorted CrS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 trigonal pyramids, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the third Cr site, Cr(3) is bonded to one S(3), one S(5), and two equivalent S(2) atoms to form distorted CrS4 trigonal pyramids that share corners with two equivalent Cu(2)S4 tetrahedra,  a cornercorner with one Cu(1)S4 trigonal pyramid, and  a faceface with one Cr(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent Cr(1)S6 octahedra,  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Cr(2)S4 tetrahedra, and  a cornercorner with one Cr(3)S4 trigonal pyramid. The corner-sharing octahedral tilt angles are 67°. In the second Cu site, Cu(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S4 tetrahedra,  a cornercorner with one Cu(1)S4 trigonal pyramid, and corners with two equivalent Cr(3)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 22-54°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ta(1), one Cr(1), one Cr(3), and one Cu(2) atom. In the third S site, S(3) is bonded in a bent 150 degrees geometry to one Cr(3) and one Cu(1) atom. In the fourth S site, S(4) is bonded in a trigonal planar geometry to one Cr(2), one Cu(1), and one Cu(2) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Ta(1), one Cr(1), and one Cr(3) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(2) atom. is represented by the CIF file [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.846
_cell_length_b   7.688
_cell_length_c   12.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   542.501
_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  0.775  0.000  0.270  1.0
  Ta  Ta1  1  0.225  0.500  0.770  1.0
  Cr  Cr2  1  0.734  0.500  0.733  1.0
  Cr  Cr3  1  0.266  0.000  0.233  1.0
  Cr  Cr4  1  0.873  0.000  0.041  1.0
  Cr  Cr5  1  0.569  0.500  0.937  1.0
  Cr  Cr6  1  0.127  0.500  0.541  1.0
  Cr  Cr7  1  0.431  0.000  0.437  1.0
  Cu  Cu8  1  0.893  0.000  0.697  1.0
  Cu  Cu9  1  0.599  0.500  0.397  1.0
  Cu  Cu10  1  0.107  0.500  0.197  1.0
  Cu  Cu11  1  0.401  0.000  0.897  1.0
  S  S12  1  0.009  0.207  0.156  1.0
  S  S13  1  0.497  0.275  0.825  1.0
  S  S14  1  0.991  0.293  0.656  1.0
  S  S15  1  0.503  0.225  0.325  1.0
  S  S16  1  0.503  0.775  0.325  1.0
  S  S17  1  0.991  0.707  0.656  1.0
  S  S18  1  0.497  0.725  0.825  1.0
  S  S19  1  0.009  0.793  0.156  1.0
  S  S20  1  0.559  0.000  0.597  1.0
  S  S21  1  0.982  0.500  0.377  1.0
  S  S22  1  0.441  0.500  0.097  1.0
  S  S23  1  0.018  0.000  0.877  1.0
  S  S24  1  0.945  0.500  0.908  1.0
  S  S25  1  0.510  0.000  0.080  1.0
  S  S26  1  0.055  0.000  0.408  1.0
  S  S27  1  0.490  0.500  0.580  1.0
[/CIF]
.