data_Ru2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   146.33
_cell_angle_beta   134.16
_cell_angle_gamma   58.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru2Au
_chemical_formula_sum   'Ru2 Au1'
_cell_volume   45.73
_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
  Ru  Ru1  1  0.0  0.0  0.8  1.0
  Ru  Ru2  1  0.0  0.0  0.73  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Ru2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.8
_cell_length_c   4.88
_cell_angle_alpha   112.92
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru2Au
_chemical_formula_sum   'Ru2 Au1'
_cell_volume   45.73
_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
  Ru  Ru0  1  0.0  0.73  0.73  1.0
  Ru  Ru1  1  0.0  0.8  0.8  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

Ru Ru Au
Ru Ru Au 0 1 o o o 0 2 o o + 