data_SiB2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Pb
_chemical_formula_sum   'Si1 B2 Pb1'
_cell_volume   77.67
_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
  Si  Si3  1  0.0  0.0  0.99  1.0
  B  B0  1  0.55  0.0  0.77  1.0
  B  B1  1  0.0  0.0  0.23  1.0
  Pb  Pb2  1  0.55  0.0  0.09  1.0

data_SiB2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.8
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiB2Pb
_chemical_formula_sum   'Si1 B2 Pb1'
_cell_volume   77.67
_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
  Si  Si0  1  0.0  0.0  0.99  1.0
  B  B1  1  0.0  0.0  0.23  1.0
  B  B2  1  0.0  0.55  0.77  1.0
  Pb  Pb3  1  0.0  0.55  0.09  1.0

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