The material structure described by TaCr3(CuS4)2 crystallizes in the monoclinic P2/m space group. Ta(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TaS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Cu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 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 to one Cr(1), two equivalent Cr(2), and two equivalent Cu(1) atoms to form distorted SCr3Cu2 square pyramids that share  a cornercorner with one S(2)Cr3Cu2 square pyramid, corners with four equivalent S(3)TaCr2Cu2 square pyramids, edges with two equivalent S(2)Cr3Cu2 square pyramids, and edges with two equivalent S(3)TaCr2Cu2 square pyramids. In the third S site, S(3) is bonded to one Ta(1), two equivalent Cr(2), and two equivalent Cu(1) atoms to form distorted STaCr2Cu2 square pyramids that share  a cornercorner with one S(3)TaCr2Cu2 square pyramid, corners with four equivalent S(2)Cr3Cu2 square pyramids, edges with two equivalent S(2)Cr3Cu2 square pyramids, and edges with two equivalent S(3)TaCr2Cu2 square pyramids. is represented by the CIF file [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.921
_cell_length_b   5.968
_cell_length_c   5.793
_cell_angle_alpha   91.759
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   239.153
_cell_formula_units_Z   1
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  0.750  0.500  0.500  1.0
  Cr  Cr1  1  0.250  0.500  0.500  1.0
  Cr  Cr2  1  0.998  0.000  0.500  1.0
  Cr  Cr3  1  0.502  0.000  0.500  1.0
  Cu  Cu4  1  0.008  0.000  0.000  1.0
  Cu  Cu5  1  0.492  1.000  0.000  1.0
  S  S6  1  0.005  0.324  0.260  1.0
  S  S7  1  0.495  0.324  0.260  1.0
  S  S8  1  0.250  0.827  0.268  1.0
  S  S9  1  0.750  0.828  0.250  1.0
  S  S10  1  0.250  0.173  0.732  1.0
  S  S11  1  0.750  0.172  0.750  1.0
  S  S12  1  0.495  0.676  0.740  1.0
  S  S13  1  0.005  0.676  0.740  1.0
[/CIF]
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The material structure described by TaCr3(CuS4)2 crystallizes in the monoclinic P2/m space group. Ta(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TaS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Cu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 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 to one Cr(1), two equivalent Cr(2), and two equivalent Cu(1) atoms to form distorted SCr3Cu2 square pyramids that share  a cornercorner with one S(2)Cr3Cu2 square pyramid, corners with four equivalent S(3)TaCr2Cu2 square pyramids, edges with two equivalent S(2)Cr3Cu2 square pyramids, and edges with two equivalent S(3)TaCr2Cu2 square pyramids. In the third S site, S(3) is bonded to one Ta(1), two equivalent Cr(2), and two equivalent Cu(1) atoms to form distorted STaCr2Cu2 square pyramids that share  a cornercorner with one S(3)TaCr2Cu2 square pyramid, corners with four equivalent S(2)Cr3Cu2 square pyramids, edges with two equivalent S(2)Cr3Cu2 square pyramids, and edges with two equivalent S(3)TaCr2Cu2 square pyramids. is represented by the CIF file [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.921
_cell_length_b   5.968
_cell_length_c   5.793
_cell_angle_alpha   91.759
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   239.153
_cell_formula_units_Z   1
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  0.750  0.500  0.500  1.0
  Cr  Cr1  1  0.250  0.500  0.500  1.0
  Cr  Cr2  1  0.998  0.000  0.500  1.0
  Cr  Cr3  1  0.502  0.000  0.500  1.0
  Cu  Cu4  1  0.008  0.000  0.000  1.0
  Cu  Cu5  1  0.492  1.000  0.000  1.0
  S  S6  1  0.005  0.324  0.260  1.0
  S  S7  1  0.495  0.324  0.260  1.0
  S  S8  1  0.250  0.827  0.268  1.0
  S  S9  1  0.750  0.828  0.250  1.0
  S  S10  1  0.250  0.173  0.732  1.0
  S  S11  1  0.750  0.172  0.750  1.0
  S  S12  1  0.495  0.676  0.740  1.0
  S  S13  1  0.005  0.676  0.740  1.0
[/CIF]
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