data_WBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WBrCl2
_chemical_formula_sum   'W1 Br1 Cl2'
_cell_volume   77.81
_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
  W  W3  1  0.94  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.47  0.14  0.55  1.0
  Cl  Cl2  1  0.47  0.86  0.55  1.0

data_WBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   111.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WBrCl2
_chemical_formula_sum   'W1 Br1 Cl2'
_cell_volume   77.81
_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
  W  W0  1  -0.0  0.94  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.55  0.47  0.14  1.0
  Cl  Cl3  1  0.55  0.47  0.86  1.0

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