data_[Cs4Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.3561]
_cell_length_b [10.3561]
_cell_length_c [17.2752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cs4Br5]
_chemical_formula_sum '[Cs4 Br5]'
_cell_volume [1604.5273]
_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
[
  Cs  Cs0  3  0.0000  0.5947  0.5310  1
  Cs  Cs1  1  0.0000  0.0000  0.4109  1
  Br  Br2  3  0.0000  0.2511  0.5426  1
  Br  Br3  2  0.3333  0.6667  0.4341  1
]