The material structure described by Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(1)C3S3 octahedra, corners with two equivalent Ta(2)C3S3 octahedra,  an edgeedge with one Ta(1)C3S3 octahedra, edges with eight equivalent Ta(2)C3S3 octahedra, and  a faceface with one Mn(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(1)C3S3 octahedra, corners with two equivalent Ta(2)C3S3 octahedra, corners with three equivalent Mn(1)S6 octahedra, edges with four equivalent Ta(1)C3S3 octahedra, and edges with five equivalent Ta(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with twelve equivalent Ta(2)C3S3 octahedra and faces with two equivalent Ta(1)C3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with two equivalent S(1)Ta3Mn trigonal pyramids, corners with four equivalent S(2)Ta3Mn trigonal pyramids, edges with three equivalent C(1)Ta6 octahedra, edges with three equivalent C(2)Ta6 octahedra, edges with two equivalent S(1)Ta3Mn trigonal pyramids, and edges with four equivalent S(2)Ta3Mn trigonal pyramids. In the second C site, C(2) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with two equivalent S(1)Ta3Mn trigonal pyramids, corners with four equivalent S(2)Ta3Mn trigonal pyramids, edges with six equivalent C(1)Ta6 octahedra, edges with two equivalent S(1)Ta3Mn trigonal pyramids, and edges with four equivalent S(2)Ta3Mn trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ta(1), two equivalent Ta(2), and one Mn(1) atom to form distorted STa3Mn trigonal pyramids that share  a cornercorner with one C(2)Ta6 octahedra, corners with two equivalent C(1)Ta6 octahedra,  a cornercorner with one S(1)Ta3Mn trigonal pyramid, corners with six equivalent S(2)Ta3Mn trigonal pyramids,  an edgeedge with one C(2)Ta6 octahedra, edges with two equivalent C(1)Ta6 octahedra, and edges with two equivalent S(2)Ta3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S site, S(2) is bonded to one Ta(1), two equivalent Ta(2), and one Mn(1) atom to form STa3Mn trigonal pyramids that share  a cornercorner with one C(2)Ta6 octahedra, corners with two equivalent C(1)Ta6 octahedra, corners with three equivalent S(1)Ta3Mn trigonal pyramids, corners with four equivalent S(2)Ta3Mn trigonal pyramids,  an edgeedge with one C(2)Ta6 octahedra, edges with two equivalent C(1)Ta6 octahedra,  an edgeedge with one S(1)Ta3Mn trigonal pyramid, and  an edgeedge with one S(2)Ta3Mn trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta6Mn(CS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.729
_cell_length_b   5.729
_cell_length_c   8.921
_cell_angle_alpha   83.885
_cell_angle_beta   83.885
_cell_angle_gamma   119.980
_symmetry_Int_Tables_number   1
_cell_volume   247.804
_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  0.123  0.123  0.632  1.0
  Ta  Ta1  1  0.456  0.789  0.632  1.0
  Ta  Ta2  1  0.789  0.456  0.632  1.0
  Ta  Ta3  1  0.211  0.544  0.368  1.0
  Ta  Ta4  1  0.544  0.211  0.368  1.0
  Ta  Ta5  1  0.877  0.877  0.368  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.168  0.832  0.500  1.0
  C  C8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.832  0.168  0.500  1.0
  S  S10  1  0.279  0.279  0.177  1.0
  S  S11  1  0.604  0.941  0.178  1.0
  S  S12  1  0.941  0.604  0.178  1.0
  S  S13  1  0.059  0.396  0.822  1.0
  S  S14  1  0.396  0.059  0.822  1.0
  S  S15  1  0.721  0.721  0.823  1.0
[/CIF]
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The material structure described by Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(1)C3S3 octahedra, corners with two equivalent Ta(2)C3S3 octahedra,  an edgeedge with one Ta(1)C3S3 octahedra, edges with eight equivalent Ta(2)C3S3 octahedra, and  a faceface with one Mn(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(1)C3S3 octahedra, corners with two equivalent Ta(2)C3S3 octahedra, corners with three equivalent Mn(1)S6 octahedra, edges with four equivalent Ta(1)C3S3 octahedra, and edges with five equivalent Ta(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with twelve equivalent Ta(2)C3S3 octahedra and faces with two equivalent Ta(1)C3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with two equivalent S(1)Ta3Mn trigonal pyramids, corners with four equivalent S(2)Ta3Mn trigonal pyramids, edges with three equivalent C(1)Ta6 octahedra, edges with three equivalent C(2)Ta6 octahedra, edges with two equivalent S(1)Ta3Mn trigonal pyramids, and edges with four equivalent S(2)Ta3Mn trigonal pyramids. In the second C site, C(2) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with two equivalent S(1)Ta3Mn trigonal pyramids, corners with four equivalent S(2)Ta3Mn trigonal pyramids, edges with six equivalent C(1)Ta6 octahedra, edges with two equivalent S(1)Ta3Mn trigonal pyramids, and edges with four equivalent S(2)Ta3Mn trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ta(1), two equivalent Ta(2), and one Mn(1) atom to form distorted STa3Mn trigonal pyramids that share  a cornercorner with one C(2)Ta6 octahedra, corners with two equivalent C(1)Ta6 octahedra,  a cornercorner with one S(1)Ta3Mn trigonal pyramid, corners with six equivalent S(2)Ta3Mn trigonal pyramids,  an edgeedge with one C(2)Ta6 octahedra, edges with two equivalent C(1)Ta6 octahedra, and edges with two equivalent S(2)Ta3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S site, S(2) is bonded to one Ta(1), two equivalent Ta(2), and one Mn(1) atom to form STa3Mn trigonal pyramids that share  a cornercorner with one C(2)Ta6 octahedra, corners with two equivalent C(1)Ta6 octahedra, corners with three equivalent S(1)Ta3Mn trigonal pyramids, corners with four equivalent S(2)Ta3Mn trigonal pyramids,  an edgeedge with one C(2)Ta6 octahedra, edges with two equivalent C(1)Ta6 octahedra,  an edgeedge with one S(1)Ta3Mn trigonal pyramid, and  an edgeedge with one S(2)Ta3Mn trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta6Mn(CS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.729
_cell_length_b   5.729
_cell_length_c   8.921
_cell_angle_alpha   83.885
_cell_angle_beta   83.885
_cell_angle_gamma   119.980
_symmetry_Int_Tables_number   1
_cell_volume   247.804
_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  0.123  0.123  0.632  1.0
  Ta  Ta1  1  0.456  0.789  0.632  1.0
  Ta  Ta2  1  0.789  0.456  0.632  1.0
  Ta  Ta3  1  0.211  0.544  0.368  1.0
  Ta  Ta4  1  0.544  0.211  0.368  1.0
  Ta  Ta5  1  0.877  0.877  0.368  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.168  0.832  0.500  1.0
  C  C8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.832  0.168  0.500  1.0
  S  S10  1  0.279  0.279  0.177  1.0
  S  S11  1  0.604  0.941  0.178  1.0
  S  S12  1  0.941  0.604  0.178  1.0
  S  S13  1  0.059  0.396  0.822  1.0
  S  S14  1  0.396  0.059  0.822  1.0
  S  S15  1  0.721  0.721  0.823  1.0
[/CIF]
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