data_[Cs1Ba2As1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6602]
_cell_length_b [7.8717]
_cell_length_c [10.0579]
_cell_angle_alpha [87.6233]
_cell_angle_beta [87.5868]
_cell_angle_gamma [65.5380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBa2AsBr8]
_chemical_formula_sum '[Cs1 Ba2 As1 Br8]'
_cell_volume [479.3807]
_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
  Ba  Ba1  2  0.4498  0.4704  0.7553  1.0
  As  As2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.0033  0.2497  0.8061  1.0
  Br  Br4  2  0.0526  0.2128  0.1854  1.0
  Br  Br5  2  0.4091  0.2983  0.4780  1.0
  Br  Br6  2  0.4363  0.7938  0.9703  1.0
]