data_[Pr4Nb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1964]
_cell_length_b [7.5311]
_cell_length_c [10.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2NbS6]
_chemical_formula_sum '[Pr4 Nb2 S12]'
_cell_volume [414.5890]
_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  0.2096  0.6135  0.2536  1
  Nb  Nb1  2  0.5000  0.0000  0.5000  1
  S  S2  4  0.1146  0.6643  0.9481  1
  S  S3  4  0.2935  0.2041  0.9476  1
  S  S4  4  0.3386  0.5244  0.7330  1
]