data_[Pr10Bi8I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6534]
_cell_length_b [6.5450]
_cell_length_c [23.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr5Bi4I]
_chemical_formula_sum '[Pr10 Bi8 I2]'
_cell_volume [704.9253]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.1989  1
  Pr  Pr1  4  0.0000  0.5000  0.3924  1
  Pr  Pr2  2  0.0000  0.5000  0.0000  1
  Bi  Bi3  4  0.0000  0.0000  0.2015  1
  Bi  Bi4  4  0.0000  0.0000  0.4014  1
  I  I5  2  0.0000  0.0000  0.0000  1
]