data_BiPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   5.14
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPbBr2
_chemical_formula_sum   'Bi1 Pb1 Br2'
_cell_volume   120.49
_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  0.79  0.0  0.18  1.0
  Pb  Pb3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.88  0.57  0.73  1.0
  Br  Br2  1  0.69  0.57  0.63  1.0

data_BiPbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.14
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPbBr2
_chemical_formula_sum   'Bi1 Pb1 Br2'
_cell_volume   120.49
_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  0.79  0.0  0.18  1.0
  Pb  Pb1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.69  0.57  0.63  1.0
  Br  Br3  1  0.88  0.57  0.73  1.0

Bi Pb Br Br
Bi Pb Br Br 0 1 + o o 2 3 o o o 