data_LiRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.55
_cell_angle_alpha   98.01
_cell_angle_beta   98.01
_cell_angle_gamma   32.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRu2Au
_chemical_formula_sum   'Li1 Ru2 Au1'
_cell_volume   58.77
_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  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.79  0.0  0.42  1.0
  Ru  Ru3  1  0.03  0.0  0.07  1.0
  Au  Au0  1  0.41  0.0  0.25  1.0

data_LiRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.55
_cell_length_c   4.94
_cell_angle_alpha   98.01
_cell_angle_beta   106.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRu2Au
_chemical_formula_sum   'Li1 Ru2 Au1'
_cell_volume   58.77
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.07  0.03  1.0
  Ru  Ru2  1  0.0  0.42  0.79  1.0
  Au  Au3  1  0.0  0.25  0.41  1.0

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