data_Li2TaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   130.98
_cell_angle_beta   130.98
_cell_angle_gamma   71.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaPb
_chemical_formula_sum   'Li2 Ta1 Pb1'
_cell_volume   74.24
_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  0.12  0.07  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.14  1.0
  Pb  Pb2  1  0.12  0.0  0.07  1.0

data_Li2TaPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.11
_cell_angle_alpha   114.51
_cell_angle_beta   114.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaPb
_chemical_formula_sum   'Li2 Ta1 Pb1'
_cell_volume   74.24
_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
  Li  Li1  1  0.05  0.12  0.05  1.0
  Ta  Ta2  1  0.86  0.0  0.86  1.0
  Pb  Pb3  1  0.93  0.0  0.05  1.0

Li Li Ta Pb
Li Li Ta Pb 0 1 o o o 1 3 o o o 1 2 o o o 