data_[Na6Pr2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pr  1.1300  1.8500  1.0600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9449]
_cell_length_b [8.4873]
_cell_length_c [14.3306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3PrI6]
_chemical_formula_sum '[Na6 Pr2 I12]'
_cell_volume [808.9304]
_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
[
  Na  Na0  4  0.2984  0.5903  0.2670  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Pr  Pr2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0926  0.5679  0.7419  1.0
  I  I4  4  0.2549  0.1858  0.5845  1.0
  I  I5  4  0.3951  0.6806  0.5682  1.0
]