data_LiPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPbAu2
_chemical_formula_sum   'Li1 Pb1 Au2'
_cell_volume   81.44
_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
  Pb  Pb3  1  0.04  0.0  0.0  1.0
  Au  Au0  1  0.52  0.34  0.01  1.0
  Au  Au1  1  0.52  0.66  0.01  1.0

data_LiPbAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.51
_cell_length_b   4.02
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   95.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiPbAu2
_chemical_formula_sum   'Li1 Pb1 Au2'
_cell_volume   81.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Pb  Pb1  1  0.04  0.0  0.0  1.0
  Au  Au2  1  0.52  0.0  0.34  1.0
  Au  Au3  1  0.52  0.0  0.66  1.0

Li Pb Au Au
Li Pb Au Au 0 1 o o o 2 3 o o o 