data_[Ta2S8Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3863]
_cell_length_b [7.6020]
_cell_length_c [7.8323]
_cell_angle_alpha [62.9439]
_cell_angle_beta [79.8395]
_cell_angle_gamma [65.1583]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaS4Cl]
_chemical_formula_sum '[Ta2 S8 Cl2]'
_cell_volume [307.2506]
_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  2  0.2531  0.0002  0.9995  1.0
  S  S1  2  0.0108  0.0988  0.7215  1.0
  S  S2  2  0.1322  0.7686  0.9224  1.0
  S  S3  2  0.4036  0.2847  0.7891  1.0
  S  S4  2  0.4370  0.0185  0.2473  1.0
  Cl  Cl5  2  0.2575  0.3786  0.2481  1.0
]