data_B4WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   116.96
_cell_angle_beta   116.96
_cell_angle_gamma   95.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4WBr
_chemical_formula_sum   'B4 W1 Br1'
_cell_volume   92.66
_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
  B  B0  1  0.78  0.0  0.46  1.0
  B  B1  1  0.84  0.62  0.08  1.0
  B  B2  1  0.62  0.84  0.08  1.0
  B  B3  1  0.0  0.78  0.46  1.0
  W  W5  1  0.0  0.0  0.41  1.0
  Br  Br4  1  0.0  0.0  0.65  1.0

data_B4WBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   7.41
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   132.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B4WBr
_chemical_formula_sum   'B8 W2 Br2'
_cell_volume   185.32
_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
  B  B0  4  0.15  0.39  0.92  1.0
  B  B1  4  0.43  0.11  0.54  1.0
  W  W2  2  0.09  0.5  0.59  1.0
  Br  Br3  2  0.35  0.0  0.35  1.0

B B B B W Br