data_Li2YPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.97
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YPb
_chemical_formula_sum   'Li2 Y1 Pb1'
_cell_volume   96.61
_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  0.85  0.99  0.84  1.0
  Li  Li1  1  0.85  0.99  0.73  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.28  1.0

data_Li2YPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.97
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YPb
_chemical_formula_sum   'Li2 Y1 Pb1'
_cell_volume   96.61
_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  0.85  0.99  0.73  1.0
  Li  Li1  1  0.85  0.99  0.84  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.28  1.0

Li Li Y Pb
Li Li Y Pb 0 1 o o o 0 2 + + + 2 3 o o o 