data_[Br6Cl6]
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 [Cm]
_cell_length_a [9.4115]
_cell_length_b [4.3309]
_cell_length_c [12.2957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BrCl]
_chemical_formula_sum '[Br6 Cl6]'
_cell_volume [493.4134]
_cell_formula_units_Z [6]
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  0.0213  0.0000  0.0235  1.0
  Br  Br1  2  0.0865  0.5000  0.6983  1.0
  Br  Br2  2  0.1925  0.5000  0.3577  1.0
  Cl  Cl3  2  0.2540  0.0000  0.0306  1.0
  Cl  Cl4  2  0.3541  0.0000  0.6928  1.0
  Cl  Cl5  2  0.4249  0.5000  0.3637  1.0
]