data_[Cs2Br2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1472]
_cell_length_b [7.2363]
_cell_length_c [9.8076]
_cell_angle_alpha [70.0688]
_cell_angle_beta [78.9899]
_cell_angle_gamma [68.4201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsBrCl3]
_chemical_formula_sum '[Cs2 Br2 Cl6]'
_cell_volume [442.1806]
_cell_formula_units_Z [2]
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  0.0866  0.6245  0.2121  1.0
  Cs  Cs1  1  0.8113  0.0150  0.7134  1.0
  Br  Br2  1  0.1772  0.4137  0.6311  1.0
  Br  Br3  1  0.9450  0.2706  0.0667  1.0
  Cl  Cl4  1  0.0177  0.1095  0.3097  1.0
  Cl  Cl5  1  0.2794  0.7112  0.8541  1.0
  Cl  Cl6  1  0.4448  0.8367  0.9671  1.0
  Cl  Cl7  1  0.4593  0.3919  0.4645  1.0
  Cl  Cl8  1  0.6122  0.9611  0.0749  1.0
  Cl  Cl9  1  0.8613  0.4461  0.8039  1.0
]