data_[Pr4Ta4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9818]
_cell_length_b [3.5357]
_cell_length_c [5.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrTaS3]
_chemical_formula_sum '[Pr4 Ta4 S12]'
_cell_volume [431.0858]
_cell_formula_units_Z [4]
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
[
  Pr  Pr0  4  0.0697  0.5000  0.1727  1
  Ta  Ta1  4  0.2474  0.5000  0.2910  1
  S  S2  4  0.0373  0.0000  0.7742  1
  S  S3  4  0.1701  0.0000  0.3891  1
  S  S4  4  0.1856  0.5000  0.9042  1
]