data_[Pr4Sc8S12]
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 [Cmcm]
_cell_length_a [9.7060]
_cell_length_b [11.8836]
_cell_length_c [5.7184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrSc2S3]
_chemical_formula_sum '[Pr4 Sc8 S12]'
_cell_volume [659.5788]
_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  0.0000  0.3971  0.7500  1
  Sc  Sc1  8  0.1772  0.0000  0.0000  1
  S  S2  8  0.1590  0.3935  0.2500  1
  S  S3  4  0.0000  0.0967  0.2500  1
]