data_Bi2BPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2BPb
_chemical_formula_sum   'Bi2 B1 Pb1'
_cell_volume   107.56
_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  Bi1  1  0.98  0.0  0.28  1.0
  Bi  Bi2  1  0.0  0.0  0.87  1.0
  B  B0  1  0.0  0.0  0.26  1.0
  Pb  Pb3  1  0.98  0.0  0.36  1.0

data_Bi2BPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   3.96
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi2BPb
_chemical_formula_sum   'Bi4 B2 Pb2'
_cell_volume   215.12
_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
  Bi  Bi0  2  0.0  0.0  0.87  1.0
  Bi  Bi1  2  0.49  0.5  0.28  1.0
  B  B2  2  0.0  0.0  0.26  1.0
  Pb  Pb3  2  0.49  0.5  0.36  1.0

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