The material described by Ta3MnS6 is Ilmenite-like 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 Mn(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 Mn(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 Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 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 to one Ta(1), two equivalent Ta(2), and one Mn(1) atom to form a mixture of distorted corner, face, and edge-sharing STa3Mn trigonal pyramids. is represented by the CIF file [CIF]
data_Ta3MnS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.740
_cell_length_c   11.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   340.724
_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  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.500  1.0
  Ta  Ta2  1  0.333  0.667  0.504  1.0
  Ta  Ta3  1  0.667  0.333  0.004  1.0
  Ta  Ta4  1  0.667  0.333  0.496  1.0
  Ta  Ta5  1  0.333  0.667  0.996  1.0
  Mn  Mn6  1  0.333  0.667  0.250  1.0
  Mn  Mn7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.332  0.996  0.133  1.0
  S  S9  1  0.004  0.336  0.133  1.0
  S  S10  1  0.668  0.004  0.633  1.0
  S  S11  1  0.996  0.332  0.867  1.0
  S  S12  1  0.664  0.668  0.133  1.0
  S  S13  1  0.996  0.664  0.633  1.0
  S  S14  1  0.336  0.004  0.867  1.0
  S  S15  1  0.004  0.668  0.367  1.0
  S  S16  1  0.336  0.332  0.633  1.0
  S  S17  1  0.664  0.996  0.367  1.0
  S  S18  1  0.668  0.664  0.867  1.0
  S  S19  1  0.332  0.336  0.367  1.0
[/CIF]
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The material described by Ta3MnS6 is Ilmenite-like 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 Mn(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 Mn(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 Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 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 to one Ta(1), two equivalent Ta(2), and one Mn(1) atom to form a mixture of distorted corner, face, and edge-sharing STa3Mn trigonal pyramids. is represented by the CIF file [CIF]
data_Ta3MnS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.740
_cell_length_c   11.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   340.724
_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  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.500  1.0
  Ta  Ta2  1  0.333  0.667  0.504  1.0
  Ta  Ta3  1  0.667  0.333  0.004  1.0
  Ta  Ta4  1  0.667  0.333  0.496  1.0
  Ta  Ta5  1  0.333  0.667  0.996  1.0
  Mn  Mn6  1  0.333  0.667  0.250  1.0
  Mn  Mn7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.332  0.996  0.133  1.0
  S  S9  1  0.004  0.336  0.133  1.0
  S  S10  1  0.668  0.004  0.633  1.0
  S  S11  1  0.996  0.332  0.867  1.0
  S  S12  1  0.664  0.668  0.133  1.0
  S  S13  1  0.996  0.664  0.633  1.0
  S  S14  1  0.336  0.004  0.867  1.0
  S  S15  1  0.004  0.668  0.367  1.0
  S  S16  1  0.336  0.332  0.633  1.0
  S  S17  1  0.664  0.996  0.367  1.0
  S  S18  1  0.668  0.664  0.867  1.0
  S  S19  1  0.332  0.336  0.367  1.0
[/CIF]
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