data_[Br2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7642]
_cell_length_b [6.4224]
_cell_length_c [8.6323]
_cell_angle_alpha [71.5771]
_cell_angle_beta [84.3093]
_cell_angle_gamma [87.5608]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BrCl3]
_chemical_formula_sum '[Br2 Cl6]'
_cell_volume [301.6728]
_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
[
  Br  Br0  2  0.1758  0.9974  0.1786  1.0
  Cl  Cl1  2  0.1145  0.2528  0.8860  1.0
  Cl  Cl2  2  0.2054  0.7478  0.4289  1.0
  Cl  Cl3  2  0.4266  0.2447  0.2052  1.0
]