data_LiBi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.74
_cell_length_b   10.74
_cell_length_c   10.74
_cell_angle_alpha   18.95
_cell_angle_beta   18.95
_cell_angle_gamma   18.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi2Pb
_chemical_formula_sum   'Li1 Bi2 Pb1'
_cell_volume   114.03
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.39  1.0
  Bi  Bi1  1  0.0  0.0  0.23  1.0
  Pb  Pb3  1  0.0  0.0  0.81  1.0

data_LiBi2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.12
_cell_length_b   3.53
_cell_length_c   10.74
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiBi2Pb
_chemical_formula_sum   'Li2 Bi4 Pb2'
_cell_volume   228.06
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.61  1.0
  Bi  Bi2  2  0.0  0.0  0.77  1.0
  Pb  Pb3  2  -0.0  0.0  0.19  1.0

Li Bi Bi Pb
Li Bi Bi Pb 0 3 o o - 1 2 o o o 