data_[Pr4Ta2S12]
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 [P2_1/c]
_cell_length_a [6.1522]
_cell_length_b [7.5298]
_cell_length_c [10.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2TaS6]
_chemical_formula_sum '[Pr4 Ta2 S12]'
_cell_volume [415.3248]
_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
[
  Pr  Pr0  4  0.2091  0.1128  0.7542  1.0
  Ta  Ta1  2  0.5000  0.0000  0.5000  1.0
  S  S2  4  0.1157  0.1629  0.4494  1.0
  S  S3  4  0.2942  0.7055  0.4484  1.0
  S  S4  4  0.3401  0.0253  0.2359  1.0
]