data_[Pr4Nd4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5678]
_cell_length_b [4.0341]
_cell_length_c [8.9087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrNdS3]
_chemical_formula_sum '[Pr4 Nd4 S12]'
_cell_volume [521.8643]
_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  0.1170  0.5000  0.5820  1.0
  Nd  Nd1  4  0.1635  0.0000  0.1313  1.0
  S  S2  4  0.0318  0.0000  0.3419  1.0
  S  S3  4  0.1416  0.5000  0.9195  1.0
  S  S4  4  0.2435  0.5000  0.3395  1.0
]