data_[Cs6Pr2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [9.1094]
_cell_length_b [9.7455]
_cell_length_c [15.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3PrI6]
_chemical_formula_sum '[Cs6 Pr2 I12]'
_cell_volume [1153.3620]
_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
[
  Cs  Cs0  4  0.2910  0.5780  0.2585  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Pr  Pr2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0939  0.5552  0.7245  1.0
  I  I4  4  0.2373  0.2320  0.5757  1.0
  I  I5  4  0.3306  0.6751  0.5523  1.0
]