The material structure described by TaCr3(CuS4)2 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded in a 6-coordinate geometry to one S(4), one S(5), 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 distorted CrS6 octahedra that share  a cornercorner with one Cr(3)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Cr(3)S4 tetrahedra, and  a faceface with one Cr(2)S4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form distorted face-sharing CrS4 trigonal pyramids. In the third Cr site, Cr(3) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form distorted CrS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with four equivalent Cr(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-63°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(4), one S(5), and two equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(2) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), one Cr(1), one Cr(3), and one Cu(1) atom. In the third S site, S(3) is bonded in a bent 120 degrees geometry to one Cr(3) and one Cu(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ta(1), one Cr(2), and one Cu(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(2) atom. In the sixth S site, S(6) is bonded in a trigonal planar geometry to one Cr(1), one Cr(3), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   6.489
_cell_length_c   12.444
_cell_angle_alpha   81.248
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   568.308
_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  0.250  0.507  0.822  1.0
  Ta  Ta1  1  0.750  0.493  0.178  1.0
  Cr  Cr2  1  0.750  0.012  0.273  1.0
  Cr  Cr3  1  0.250  0.988  0.727  1.0
  Cr  Cr4  1  0.250  0.121  0.929  1.0
  Cr  Cr5  1  0.750  0.879  0.071  1.0
  Cr  Cr6  1  0.750  0.392  0.430  1.0
  Cr  Cr7  1  0.250  0.608  0.570  1.0
  Cu  Cu8  1  0.250  0.165  0.404  1.0
  Cu  Cu9  1  0.750  0.835  0.596  1.0
  Cu  Cu10  1  0.750  0.256  0.896  1.0
  Cu  Cu11  1  0.250  0.744  0.104  1.0
  S  S12  1  0.478  0.221  0.808  1.0
  S  S13  1  0.522  0.779  0.192  1.0
  S  S14  1  0.536  0.273  0.317  1.0
  S  S15  1  0.464  0.727  0.683  1.0
  S  S16  1  0.036  0.727  0.683  1.0
  S  S17  1  0.964  0.273  0.317  1.0
  S  S18  1  0.978  0.779  0.192  1.0
  S  S19  1  0.022  0.221  0.808  1.0
  S  S20  1  0.250  0.816  0.423  1.0
  S  S21  1  0.750  0.184  0.577  1.0
  S  S22  1  0.750  0.629  0.974  1.0
  S  S23  1  0.250  0.371  0.026  1.0
  S  S24  1  0.750  0.211  0.080  1.0
  S  S25  1  0.250  0.789  0.920  1.0
  S  S26  1  0.250  0.266  0.571  1.0
  S  S27  1  0.750  0.734  0.429  1.0
[/CIF]
.
The material structure described by TaCr3(CuS4)2 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded in a 6-coordinate geometry to one S(4), one S(5), 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 distorted CrS6 octahedra that share  a cornercorner with one Cr(3)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Cr(3)S4 tetrahedra, and  a faceface with one Cr(2)S4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form distorted face-sharing CrS4 trigonal pyramids. In the third Cr site, Cr(3) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form distorted CrS4 tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, and  an edgeedge with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with four equivalent Cr(3)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-63°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(4), one S(5), and two equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(2) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), one Cr(1), one Cr(3), and one Cu(1) atom. In the third S site, S(3) is bonded in a bent 120 degrees geometry to one Cr(3) and one Cu(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ta(1), one Cr(2), and one Cu(2) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Ta(1), one Cr(1), one Cr(2), and one Cu(2) atom. In the sixth S site, S(6) is bonded in a trigonal planar geometry to one Cr(1), one Cr(3), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.121
_cell_length_b   6.489
_cell_length_c   12.444
_cell_angle_alpha   81.248
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   568.308
_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  0.250  0.507  0.822  1.0
  Ta  Ta1  1  0.750  0.493  0.178  1.0
  Cr  Cr2  1  0.750  0.012  0.273  1.0
  Cr  Cr3  1  0.250  0.988  0.727  1.0
  Cr  Cr4  1  0.250  0.121  0.929  1.0
  Cr  Cr5  1  0.750  0.879  0.071  1.0
  Cr  Cr6  1  0.750  0.392  0.430  1.0
  Cr  Cr7  1  0.250  0.608  0.570  1.0
  Cu  Cu8  1  0.250  0.165  0.404  1.0
  Cu  Cu9  1  0.750  0.835  0.596  1.0
  Cu  Cu10  1  0.750  0.256  0.896  1.0
  Cu  Cu11  1  0.250  0.744  0.104  1.0
  S  S12  1  0.478  0.221  0.808  1.0
  S  S13  1  0.522  0.779  0.192  1.0
  S  S14  1  0.536  0.273  0.317  1.0
  S  S15  1  0.464  0.727  0.683  1.0
  S  S16  1  0.036  0.727  0.683  1.0
  S  S17  1  0.964  0.273  0.317  1.0
  S  S18  1  0.978  0.779  0.192  1.0
  S  S19  1  0.022  0.221  0.808  1.0
  S  S20  1  0.250  0.816  0.423  1.0
  S  S21  1  0.750  0.184  0.577  1.0
  S  S22  1  0.750  0.629  0.974  1.0
  S  S23  1  0.250  0.371  0.026  1.0
  S  S24  1  0.750  0.211  0.080  1.0
  S  S25  1  0.250  0.789  0.920  1.0
  S  S26  1  0.250  0.266  0.571  1.0
  S  S27  1  0.750  0.734  0.429  1.0
[/CIF]
.