data_[Cs4Pr4Fe4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pr  1.1300  1.8500  1.0600
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2587]
_cell_length_b [4.3097]
_cell_length_c [12.7234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPrFeS3]
_chemical_formula_sum '[Cs4 Pr4 Fe4 S12]'
_cell_volume [617.3548]
_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
[
  Cs  Cs0  4  0.1567  0.7500  0.9948  1
  Pr  Pr1  4  0.0249  0.7500  0.3381  1
  Fe  Fe2  4  0.2328  0.7500  0.7100  1
  S  S3  4  0.0657  0.2500  0.1939  1
  S  S4  4  0.1098  0.7500  0.5602  1
  S  S5  4  0.2040  0.2500  0.7863  1
]