The material structure described by Ta3CrS6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent Cr(1)S6 octahedra and edges with six equivalent Ta(2)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Ta site, Ta(2) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent Cr(1)S6 octahedra, edges with three equivalent Ta(1)S6 pentagonal pyramids, edges with three equivalent Ta(2)S6 pentagonal pyramids, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Ta(1)S6 pentagonal pyramids, corners with six equivalent Ta(2)S6 pentagonal pyramids, and faces with two equivalent Ta(2)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Ta(2), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Ta3CrS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   5.755
_cell_length_c   12.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   351.801
_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  0.000  0.000  0.500  1.0
  Ta  Ta1  1  1.000  1.000  0.000  1.0
  Ta  Ta2  1  0.333  0.667  0.997  1.0
  Ta  Ta3  1  0.667  0.333  0.003  1.0
  Ta  Ta4  1  0.667  0.333  0.497  1.0
  Ta  Ta5  1  0.333  0.667  0.503  1.0
  Cr  Cr6  1  0.333  0.667  0.250  1.0
  Cr  Cr7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.332  0.333  0.372  1.0
  S  S9  1  0.667  0.999  0.372  1.0
  S  S10  1  0.001  0.668  0.372  1.0
  S  S11  1  0.333  0.332  0.628  1.0
  S  S12  1  0.999  0.667  0.628  1.0
  S  S13  1  0.668  0.001  0.628  1.0
  S  S14  1  0.668  0.667  0.872  1.0
  S  S15  1  0.333  0.001  0.872  1.0
  S  S16  1  0.999  0.332  0.872  1.0
  S  S17  1  0.667  0.668  0.128  1.0
  S  S18  1  0.001  0.333  0.128  1.0
  S  S19  1  0.332  0.999  0.128  1.0
[/CIF]
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The material structure described by Ta3CrS6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent Cr(1)S6 octahedra and edges with six equivalent Ta(2)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Ta site, Ta(2) is bonded to six equivalent S(1) atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent Cr(1)S6 octahedra, edges with three equivalent Ta(1)S6 pentagonal pyramids, edges with three equivalent Ta(2)S6 pentagonal pyramids, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Ta(1)S6 pentagonal pyramids, corners with six equivalent Ta(2)S6 pentagonal pyramids, and faces with two equivalent Ta(2)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Ta(2), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Ta3CrS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   5.755
_cell_length_c   12.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   351.801
_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  0.000  0.000  0.500  1.0
  Ta  Ta1  1  1.000  1.000  0.000  1.0
  Ta  Ta2  1  0.333  0.667  0.997  1.0
  Ta  Ta3  1  0.667  0.333  0.003  1.0
  Ta  Ta4  1  0.667  0.333  0.497  1.0
  Ta  Ta5  1  0.333  0.667  0.503  1.0
  Cr  Cr6  1  0.333  0.667  0.250  1.0
  Cr  Cr7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.332  0.333  0.372  1.0
  S  S9  1  0.667  0.999  0.372  1.0
  S  S10  1  0.001  0.668  0.372  1.0
  S  S11  1  0.333  0.332  0.628  1.0
  S  S12  1  0.999  0.667  0.628  1.0
  S  S13  1  0.668  0.001  0.628  1.0
  S  S14  1  0.668  0.667  0.872  1.0
  S  S15  1  0.333  0.001  0.872  1.0
  S  S16  1  0.999  0.332  0.872  1.0
  S  S17  1  0.667  0.668  0.128  1.0
  S  S18  1  0.001  0.333  0.128  1.0
  S  S19  1  0.332  0.999  0.128  1.0
[/CIF]
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