data_BiPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPbBr
_chemical_formula_sum   'Bi1 Pb1 Br1'
_cell_volume   89.22
_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
  Bi  Bi0  1  0.73  0.58  0.45  1.0
  Pb  Pb2  1  0.0  0.15  0.31  1.0
  Br  Br1  1  0.0  0.0  0.16  1.0

data_BiPbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPbBr
_chemical_formula_sum   'Bi1 Pb1 Br1'
_cell_volume   89.22
_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
  Bi  Bi0  1  0.45  0.73  0.58  1.0
  Pb  Pb1  1  0.31  0.0  0.15  1.0
  Br  Br2  1  0.16  0.0  0.0  1.0

Bi Pb Br
Bi Pb Br 0 2 + + o 1 2 o o o 