data_LaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   132.25
_cell_angle_beta   132.25
_cell_angle_gamma   69.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAu
_chemical_formula_sum   'La2 Au2'
_cell_volume   99.87
_cell_formula_units_Z   2
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
  La  La3  1  0.0  0.31  0.34  1.0
  Au  Au0  1  0.31  0.0  0.34  1.0
  Au  Au1  1  0.0  0.0  0.68  1.0

data_LaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.71
_cell_angle_alpha   113.87
_cell_angle_beta   113.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAu
_chemical_formula_sum   'La2 Au2'
_cell_volume   99.87
_cell_formula_units_Z   2
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  0.03  0.34  0.03  1.0
  Au  Au2  1  0.34  0.03  0.03  1.0
  Au  Au3  1  0.68  0.68  0.68  1.0

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