data_[Pr4Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3471]
_cell_length_b [3.8518]
_cell_length_c [8.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrScS3]
_chemical_formula_sum '[Pr4 Sc4 S12]'
_cell_volume [463.6331]
_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  0.1130  0.5000  0.5939  1.0
  Sc  Sc1  4  0.1789  0.0000  0.1379  1.0
  S  S2  4  0.0421  0.0000  0.3323  1.0
  S  S3  4  0.1439  0.5000  0.9494  1.0
  S  S4  4  0.2446  0.5000  0.3316  1.0
]