data_BrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   140.11
_cell_angle_beta   89.4
_cell_angle_gamma   104.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl3
_chemical_formula_sum   'Br1 Cl3'
_cell_volume   153.12
_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
  Br  Br0  1  0.17  0.0  0.93  1.0
  Cl  Cl1  1  0.0  0.0  0.93  1.0
  Cl  Cl2  1  0.0  0.23  0.54  1.0
  Cl  Cl3  1  0.17  0.28  0.63  1.0

data_BrCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   75.92
_cell_angle_beta   70.05
_cell_angle_gamma   70.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl3
_chemical_formula_sum   'Br1 Cl3'
_cell_volume   153.12
_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
  Br  Br0  1  0.07  0.17  0.93  1.0
  Cl  Cl1  1  0.07  0.0  0.93  1.0
  Cl  Cl2  1  0.37  0.17  0.34  1.0
  Cl  Cl3  1  0.46  0.0  0.3  1.0

Br Cl Cl Cl