data_[Pr2Tl8I14]
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/m]
_cell_length_a [23.1700]
_cell_length_b [6.0829]
_cell_length_c [8.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrTl4I7]
_chemical_formula_sum '[Pr2 Tl8 I14]'
_cell_volume [1151.6266]
_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  2  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0856  0.5000  0.6448  1
  Tl  Tl2  4  0.1914  0.5000  0.2712  1
  I  I3  4  0.0831  0.0000  0.3641  1
  I  I4  4  0.1165  0.0000  0.8833  1
  I  I5  4  0.2275  0.5000  0.6767  1
  I  I6  2  0.0000  0.5000  0.0000  1
]