data_[Ta2S8I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1930]
_cell_length_b [7.8678]
_cell_length_c [8.1155]
_cell_angle_alpha [101.5369]
_cell_angle_beta [101.5887]
_cell_angle_gamma [100.8524]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaS4I]
_chemical_formula_sum '[Ta2 S8 I2]'
_cell_volume [368.6336]
_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  0.2500  0.0001  1.0000  1.0
  S  S1  2  0.0182  0.8709  0.1857  1.0
  S  S2  2  0.0840  0.2686  0.0752  1.0
  S  S3  2  0.4153  0.9335  0.7387  1.0
  S  S4  2  0.4829  0.8015  0.1160  1.0
  I  I5  2  0.2503  0.4867  0.5130  1.0
]