data_La3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   4.97
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Au
_chemical_formula_sum   'La3 Au1'
_cell_volume   123.75
_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  La1  1  0.32  0.49  0.75  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.8  0.49  0.55  1.0
  Au  Au0  1  0.06  0.0  0.15  1.0

data_La3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.97
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Au
_chemical_formula_sum   'La3 Au1'
_cell_volume   123.75
_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
  La  La1  1  0.32  0.49  0.75  1.0
  La  La2  1  0.8  0.49  0.55  1.0
  Au  Au3  1  0.06  0.0  0.15  1.0

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