data_[Cs4Pa8Br44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pa  1.5000  1.8000  1.0400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.5194]
_cell_length_b [13.5194]
_cell_length_c [15.1969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsPa2Br11]
_chemical_formula_sum '[Cs4 Pa8 Br44]'
_cell_volume [2777.6080]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.2500  1
  Pa  Pa1  8  0.1521  0.6521  0.0000  1
  Br  Br2  32  0.0469  0.2511  0.3742  1
  Br  Br3  8  0.2097  0.2903  0.0000  1
  Br  Br4  4  0.0000  0.5000  0.0000  1
]