data_BMoPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoPb2
_chemical_formula_sum   'B1 Mo1 Pb2'
_cell_volume   79.2
_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
  Mo  Mo1  1  0.43  0.0  0.0  1.0
  Pb  Pb2  1  0.71  0.73  0.67  1.0
  Pb  Pb3  1  0.71  0.27  0.67  1.0

data_BMoPb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.33
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BMoPb2
_chemical_formula_sum   'B1 Mo1 Pb2'
_cell_volume   79.21
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mo  Mo1  1  0.0  0.0  0.43  1.0
  Pb  Pb2  2  0.67  0.27  0.71  1.0

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