data_BrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl3
_chemical_formula_sum   'Br2 Cl6'
_cell_volume   181.4
_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  1  0.0  0.13  0.02  1.0
  Br  Br1  1  0.58  0.06  0.07  1.0
  Cl  Cl2  1  0.0  0.2  0.07  1.0
  Cl  Cl3  1  0.67  0.1  0.07  1.0
  Cl  Cl4  1  0.33  0.1  0.07  1.0
  Cl  Cl5  1  0.58  1.0  0.02  1.0
  Cl  Cl6  1  0.9  0.1  0.02  1.0
  Cl  Cl7  1  0.25  0.1  0.02  1.0

data_BrCl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.09
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BrCl3
_chemical_formula_sum   'Br2 Cl6'
_cell_volume   181.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.02  0.29  0.97  1.0
  Cl  Cl1  2  0.02  0.04  1.0  1.0
  Cl  Cl2  2  0.02  0.39  1.0  1.0
  Cl  Cl3  2  0.02  0.71  0.1  1.0

Br Br Cl Cl Cl Cl Cl Cl