data_[Th2Ta2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1326]
_cell_length_b [6.3976]
_cell_length_c [6.9869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThTaS4]
_chemical_formula_sum '[Th2 Ta2 S8]'
_cell_volume [293.3197]
_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
[
  Th  Th0  2  0.0000  0.0000  0.0000  1
  Ta  Ta1  2  0.5000  0.0000  0.5000  1
  S  S2  4  0.1589  0.6433  0.9023  1
  S  S3  4  0.3888  0.1893  0.1641  1
]