data_[Pr32Tl16I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.4856]
_cell_length_b [13.4856]
_cell_length_c [13.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pr4Tl2I]
_chemical_formula_sum '[Pr32 Tl16 I8]'
_cell_volume [2452.4927]
_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  32  0.1067  0.1067  0.3933  1
  Tl  Tl1  16  0.1250  0.1250  0.6250  1
  I  I2  8  0.0000  0.0000  0.0000  1
]