data_[Pr48C16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.1088]
_cell_length_b [11.3982]
_cell_length_c [23.9798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Pr3CS2]
_chemical_formula_sum '[Pr48 C16 S32]'
_cell_volume [2216.3607]
_cell_formula_units_Z [16]
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  32  0.0124  0.2632  0.4113  1
  Pr  Pr1  16  0.0280  0.2500  0.2500  1
  C  C2  16  0.0000  0.0000  0.0839  1
  S  S3  16  0.0000  0.0000  0.2520  1
  S  S4  16  0.0000  0.0000  0.4192  1
]