data_LaPtAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   131.64
_cell_angle_beta   129.87
_cell_angle_gamma   72.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPtAu2
_chemical_formula_sum   'La1 Pt1 Au2'
_cell_volume   85.05
_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  0.32  1.0
  Pt  Pt3  1  0.0  0.26  0.21  1.0
  Au  Au0  1  0.0  0.0  0.59  1.0
  Au  Au1  1  0.18  0.0  0.12  1.0

data_LaPtAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.52
_cell_length_c   5.33
_cell_angle_alpha   115.07
_cell_angle_beta   114.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPtAu2
_chemical_formula_sum   'La1 Pt1 Au2'
_cell_volume   85.05
_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  0.32  0.32  1.0
  Pt  Pt1  1  0.74  0.95  0.95  1.0
  Au  Au2  1  0.0  0.12  0.93  1.0
  Au  Au3  1  0.0  0.59  0.59  1.0

La Pt Au Au
La Pt Au Au 0 2 o o o 1 3 o o o 