data_LiAlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   139.22
_cell_angle_beta   139.22
_cell_angle_gamma   59.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlAu
_chemical_formula_sum   'Li1 Al1 Au1'
_cell_volume   46.33
_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  0.58  1.0
  Al  Al0  1  0.0  0.0  0.32  1.0
  Au  Au1  1  0.0  0.0  0.76  1.0

data_LiAlAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   119.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiAlAu
_chemical_formula_sum   'Li2 Al2 Au2'
_cell_volume   92.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.42  1.0
  Al  Al1  2  0.0  0.0  0.68  1.0
  Au  Au2  2  0.0  0.0  0.24  1.0

Li Al Au
Li Al Au 0 2 o o o 0 1 o o o 