data_[Ba4Pr4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6896]
_cell_length_b [4.1176]
_cell_length_c [13.5729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaPrCuS3]
_chemical_formula_sum '[Ba4 Pr4 Cu4 S12]'
_cell_volume [597.4217]
_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
[
  Ba  Ba0  4  0.2327  0.7500  0.5057  1
  Pr  Pr1  4  0.0090  0.2500  0.7576  1
  Cu  Cu2  4  0.2410  0.2500  0.2837  1
  S  S3  4  0.0597  0.2500  0.3812  1
  S  S4  4  0.0861  0.7500  0.8896  1
  S  S5  4  0.2444  0.7500  0.1828  1
]