data_LiNb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46
_cell_length_b   10.46
_cell_length_c   10.46
_cell_angle_alpha   16.69
_cell_angle_beta   16.69
_cell_angle_gamma   16.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Pb
_chemical_formula_sum   'Li1 Nb2 Pb1'
_cell_volume   82.21
_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  Li0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.2  1.0
  Nb  Nb2  1  0.0  0.0  0.72  1.0
  Pb  Pb3  1  0.0  0.0  0.46  1.0

data_LiNb2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   3.03
_cell_length_c   10.46
_cell_angle_alpha   90.0
_cell_angle_beta   99.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNb2Pb
_chemical_formula_sum   'Li2 Nb4 Pb2'
_cell_volume   164.42
_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
  Nb  Nb1  2  -0.0  0.0  0.8  1.0
  Nb  Nb2  2  -0.0  0.0  0.28  1.0
  Pb  Pb3  2  -0.0  0.0  0.54  1.0

Li Nb Nb Pb
Li Nb Nb Pb 0 1 o o o 0 2 o o - 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 