data_BPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPbBr2
_chemical_formula_sum   'B1 Pb1 Br2'
_cell_volume   106.77
_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  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.34  1.0
  Br  Br1  1  0.88  0.0  0.79  1.0
  Br  Br2  1  0.88  0.0  0.89  1.0

data_BPbBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.78
_cell_length_b   6.51
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BPbBr2
_chemical_formula_sum   'B2 Pb2 Br4'
_cell_volume   213.55
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.66  1.0
  Br  Br2  2  0.12  0.0  0.11  1.0
  Br  Br3  2  0.12  0.0  0.21  1.0

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