data_[Cs1Ba2Cr1Br8]
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
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6206]
_cell_length_b [7.5790]
_cell_length_c [9.9502]
_cell_angle_alpha [85.7025]
_cell_angle_beta [85.4669]
_cell_angle_gamma [65.6589]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBa2CrBr8]
_chemical_formula_sum '[Cs1 Ba2 Cr1 Br8]'
_cell_volume [452.9789]
_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  0.4279  0.4534  0.7619  1.0
  Cr  Cr2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.0050  0.7474  0.1888  1.0
  Br  Br4  2  0.0649  0.1993  0.1714  1.0
  Br  Br5  2  0.4015  0.3031  0.4713  1.0
  Br  Br6  2  0.4126  0.8067  0.9554  1.0
]