data_BrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl3
_chemical_formula_sum   'Br1 Cl3'
_cell_volume   92.34
_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  0.0  0.0  0.53  1.0
  Cl  Cl1  1  0.81  0.81  0.24  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.81  0.81  0.83  1.0

data_BrCl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BrCl3
_chemical_formula_sum   'Br2 Cl6'
_cell_volume   184.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.53  1.0
  Cl  Cl1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.31  0.5  0.24  1.0
  Cl  Cl3  2  0.31  0.5  0.83  1.0

Br Cl Cl Cl
Br Cl Cl Cl 0 1 - - o 0 3 - - o 1 2 + + o 2 3 - - - 