data_LaPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPbAu2
_chemical_formula_sum   'La1 Pb1 Au2'
_cell_volume   100.86
_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
  La  La2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.92  1.0
  Au  Au0  1  0.31  0.0  0.9  1.0
  Au  Au1  1  0.31  0.0  0.93  1.0

data_LaPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPbAu2
_chemical_formula_sum   'La1 Pb1 Au2'
_cell_volume   100.86
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.92  1.0
  Au  Au2  1  0.31  0.0  0.9  1.0
  Au  Au3  1  0.31  0.0  0.93  1.0

La Pb Au Au
La Pb Au Au 0 1 o o - 2 3 o o o 