data_[Pr24Tl40Br96]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.6339]
_cell_length_b [18.6339]
_cell_length_c [18.6339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pr3Tl5Br12]
_chemical_formula_sum '[Pr24 Tl40 Br96]'
_cell_volume [6470.1390]
_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  0.1250  1
  Tl  Tl1  24  0.0000  0.2500  0.3750  1
  Tl  Tl2  16  0.0000  0.0000  0.0000  1
  Br  Br3  96  0.0216  0.0920  0.6479  1
]