data_[Cs12H4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1250]
_cell_length_b [15.9341]
_cell_length_c [9.2979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3HBr3]
_chemical_formula_sum '[Cs12 H4 Br12]'
_cell_volume [1351.2489]
_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  8  0.1893  0.3122  0.7452  1
  Cs  Cs1  4  0.1019  0.0000  0.7665  1
  H  H2  4  0.2183  0.5000  0.8069  1
  Br  Br3  4  0.0000  0.1647  0.5000  1
  Br  Br4  4  0.0000  0.1770  0.0000  1
  Br  Br5  4  0.0108  0.5000  0.2528  1
]