data_LiNbPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbPb2
_chemical_formula_sum   'Li1 Nb1 Pb2'
_cell_volume   90.7
_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  0.58  1.0
  Pb  Pb2  1  0.95  0.0  0.84  1.0
  Pb  Pb3  1  0.95  0.0  0.32  1.0

data_LiNbPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbPb2
_chemical_formula_sum   'Li1 Nb1 Pb2'
_cell_volume   90.7
_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  0.58  1.0
  Pb  Pb2  1  0.95  0.0  0.32  1.0
  Pb  Pb3  1  0.95  0.0  0.84  1.0

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