data_[Cs1H2I1Br8]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3089]
_cell_length_b [7.9919]
_cell_length_c [10.0598]
_cell_angle_alpha [74.1995]
_cell_angle_beta [78.6997]
_cell_angle_gamma [71.0485]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsH2IBr8]
_chemical_formula_sum '[Cs1 H2 I1 Br8]'
_cell_volume [531.0148]
_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  1  0.0000  0.0000  0.5000  1.0
  H  H1  2  0.4572  0.6940  0.7423  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.1396  0.1844  0.7553  1.0
  Br  Br4  2  0.1892  0.1314  0.1333  1.0
  Br  Br5  2  0.3675  0.6360  0.9924  1.0
  Br  Br6  2  0.4807  0.2920  0.4061  1.0
]