data_BPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   145.38
_cell_angle_beta   145.38
_cell_angle_gamma   49.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPbBr
_chemical_formula_sum   'B1 Pb1 Br1'
_cell_volume   77.53
_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  0.0  0.0  0.3  1.0
  Pb  Pb2  1  0.0  0.0  0.58  1.0
  Br  Br1  1  0.0  0.0  0.41  1.0

data_BPbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   114.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BPbBr
_chemical_formula_sum   'B2 Pb2 Br2'
_cell_volume   155.07
_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  2  0.3  0.0  0.3  1.0
  Pb  Pb1  2  0.08  0.5  0.58  1.0
  Br  Br2  2  0.41  0.0  0.41  1.0

B Pb Br
B Pb Br 0 2 o o o 1 2 o o o 