data_[Pr8Bi4I4]
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 [C2/m]
_cell_length_a [16.2038]
_cell_length_b [4.3625]
_cell_length_c [8.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2BiI]
_chemical_formula_sum '[Pr8 Bi4 I4]'
_cell_volume [566.7384]
_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  0.0171  0.5000  0.2857  1
  Pr  Pr1  4  0.2432  0.0000  0.3003  1
  Bi  Bi2  4  0.1126  0.0000  0.5636  1
  I  I3  4  0.1455  0.5000  0.0271  1
]