data_[Pr2Tl1I1O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9177]
_cell_length_b [4.9574]
_cell_length_c [7.5206]
_cell_angle_alpha [91.6188]
_cell_angle_beta [91.7954]
_cell_angle_gamma [94.4147]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr2TlIO8]
_chemical_formula_sum '[Pr2 Tl1 I1 O8]'
_cell_volume [182.6245]
_cell_formula_units_Z [1]
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  0.4490  0.4536  0.2406  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  O  O3  2  0.1250  0.7678  0.8150  1.0
  O  O4  2  0.2190  0.8670  0.1902  1.0
  O  O5  2  0.2842  0.2667  0.9601  1.0
  O  O6  2  0.3012  0.2985  0.5201  1.0
]