data_[Pr16Tl8I8]
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 [C2/c]
_cell_length_a [9.1864]
_cell_length_b [18.2699]
_cell_length_c [7.9302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr2TlI]
_chemical_formula_sum '[Pr16 Tl8 I8]'
_cell_volume [1093.7559]
_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  8  0.2234  0.0631  0.7359  1.0
  Pr  Pr1  8  0.2430  0.1880  0.2377  1.0
  Tl  Tl2  4  0.0000  0.0674  0.2500  1.0
  Tl  Tl3  4  0.0000  0.1920  0.7500  1.0
  I  I4  4  0.0000  0.3165  0.2500  1.0
  I  I5  4  0.0000  0.4409  0.7500  1.0
]