data_[Cs6Pr2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5904]
_cell_length_b [9.1094]
_cell_length_c [14.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3PrBr6]
_chemical_formula_sum '[Cs6 Pr2 Br12]'
_cell_volume [955.2611]
_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  0.2840  0.5699  0.2572  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Pr  Pr2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.1007  0.5535  0.7230  1.0
  Br  Br4  4  0.2380  0.2344  0.5733  1.0
  Br  Br5  4  0.3259  0.6760  0.5510  1.0
]