The compound described by CsTaS3 crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded to twelve equivalent S(1) atoms to form CsS12 cuboctahedra that share corners with six equivalent Cs(1)S12 cuboctahedra, corners with six equivalent Ta(1)S6 octahedra, faces with eight equivalent Cs(1)S12 cuboctahedra, and faces with six equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-21°. Ta(1) is bonded to six equivalent S(1) atoms to form TaS6 octahedra that share corners with six equivalent Cs(1)S12 cuboctahedra, faces with six equivalent Cs(1)S12 cuboctahedra, and faces with two equivalent Ta(1)S6 octahedra. S(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_CsTaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.428
_cell_length_c   6.036
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.406
_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
  Cs  Cs0  1  0.667  0.333  0.248  1.0
  Cs  Cs1  1  0.333  0.667  0.748  1.0
  Ta  Ta2  1  0.000  0.000  0.545  1.0
  Ta  Ta3  1  0.000  0.000  0.045  1.0
  S  S4  1  0.306  0.153  0.747  1.0
  S  S5  1  0.847  0.694  0.747  1.0
  S  S6  1  0.847  0.153  0.747  1.0
  S  S7  1  0.694  0.847  0.247  1.0
  S  S8  1  0.153  0.306  0.247  1.0
  S  S9  1  0.153  0.847  0.247  1.0
[/CIF]
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The compound described by CsTaS3 crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded to twelve equivalent S(1) atoms to form CsS12 cuboctahedra that share corners with six equivalent Cs(1)S12 cuboctahedra, corners with six equivalent Ta(1)S6 octahedra, faces with eight equivalent Cs(1)S12 cuboctahedra, and faces with six equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-21°. Ta(1) is bonded to six equivalent S(1) atoms to form TaS6 octahedra that share corners with six equivalent Cs(1)S12 cuboctahedra, faces with six equivalent Cs(1)S12 cuboctahedra, and faces with two equivalent Ta(1)S6 octahedra. S(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_CsTaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.428
_cell_length_c   6.036
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.406
_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
  Cs  Cs0  1  0.667  0.333  0.248  1.0
  Cs  Cs1  1  0.333  0.667  0.748  1.0
  Ta  Ta2  1  0.000  0.000  0.545  1.0
  Ta  Ta3  1  0.000  0.000  0.045  1.0
  S  S4  1  0.306  0.153  0.747  1.0
  S  S5  1  0.847  0.694  0.747  1.0
  S  S6  1  0.847  0.153  0.747  1.0
  S  S7  1  0.694  0.847  0.247  1.0
  S  S8  1  0.153  0.306  0.247  1.0
  S  S9  1  0.153  0.847  0.247  1.0
[/CIF]
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