data_[Pr4Hf4Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Hf  1.3000  1.5500  0.8500
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.8740]
_cell_length_b [6.7713]
_cell_length_c [6.4374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PrHfBi3]
_chemical_formula_sum '[Pr4 Hf4 Bi12]'
_cell_volume [604.7588]
_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  0.3150  0.5128  0.2500  1.0
  Hf  Hf1  4  0.0919  0.2500  0.0000  1.0
  Bi  Bi2  4  0.0789  0.6170  0.2500  1.0
  Bi  Bi3  4  0.2404  0.0145  0.2500  1.0
  Bi  Bi4  4  0.4967  0.2500  0.0000  1.0
]