data_[Pr40In24Se96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.2524]
_cell_length_b [17.2524]
_cell_length_c [17.2524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pr5(InSe4)3]
_chemical_formula_sum '[Pr40 In24 Se96]'
_cell_volume [5135.0894]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Pr  Pr1  16  0.0000  0.0000  0.0000  1
  In  In2  24  0.0000  0.2500  0.1250  1
  Se  Se3  96  0.0266  0.0829  0.6495  1
]