data_Li2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   4.52
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   101.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2RuAu
_chemical_formula_sum   'Li2 Ru1 Au1'
_cell_volume   59.64
_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  Li1  1  0.58  0.0  0.05  1.0
  Li  Li2  1  0.78  0.26  0.22  1.0
  Ru  Ru3  1  0.94  0.0  0.58  1.0
  Au  Au0  1  0.71  0.26  0.73  1.0

data_Li2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.52
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   101.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2RuAu
_chemical_formula_sum   'Li2 Ru1 Au1'
_cell_volume   59.64
_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  Li0  1  0.58  0.0  0.05  1.0
  Li  Li1  1  0.78  0.26  0.22  1.0
  Ru  Ru2  1  0.94  0.0  0.58  1.0
  Au  Au3  1  0.71  0.26  0.73  1.0

Li Li Ru Au
Li Li Ru Au 0 1 o o o 2 3 o o o 