data_BRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   3.56
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   115.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRuPb2
_chemical_formula_sum   'B1 Ru1 Pb2'
_cell_volume   80.8
_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  0.5  0.0  0.31  1.0
  Ru  Ru3  1  0.73  0.78  0.22  1.0
  Pb  Pb1  1  0.33  0.78  0.39  1.0
  Pb  Pb2  1  0.34  0.0  0.32  1.0

data_BRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.7
_cell_length_c   5.36
_cell_angle_alpha   115.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRuPb2
_chemical_formula_sum   'B1 Ru1 Pb2'
_cell_volume   80.8
_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  0.5  0.69  1.0
  Ru  Ru1  1  0.22  0.27  0.78  1.0
  Pb  Pb2  1  0.0  0.66  0.68  1.0
  Pb  Pb3  1  0.22  0.67  0.61  1.0

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