data_B2PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   154.88
_cell_angle_beta   153.26
_cell_angle_gamma   37.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PbBr
_chemical_formula_sum   'B2 Pb1 Br1'
_cell_volume   77.21
_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  0.93  1.0
  B  B1  1  0.61  0.0  0.42  1.0
  Pb  Pb3  1  0.0  0.71  0.83  1.0
  Br  Br2  1  0.0  0.0  0.84  1.0

data_B2PbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.42
_cell_length_c   7.4
_cell_angle_alpha   103.37
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PbBr
_chemical_formula_sum   'B2 Pb1 Br1'
_cell_volume   77.21
_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  0.07  0.07  0.07  1.0
  B  B1  1  0.19  0.58  0.19  1.0
  Pb  Pb2  1  0.17  0.88  0.88  1.0
  Br  Br3  1  0.16  0.16  0.16  1.0

B B Pb Br
B B Pb Br 0 3 o o o 0 2 o - o 1 3 + o o 