data_MoRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu2Au
_chemical_formula_sum   'Mo1 Ru2 Au1'
_cell_volume   62.97
_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
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.58  0.0  0.06  1.0
  Ru  Ru3  1  0.58  0.0  0.84  1.0
  Au  Au0  1  0.0  0.0  0.45  1.0

data_MoRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu2Au
_chemical_formula_sum   'Mo1 Ru2 Au1'
_cell_volume   62.97
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.58  0.0  0.06  1.0
  Ru  Ru2  1  0.58  0.0  0.84  1.0
  Au  Au3  1  0.0  0.0  0.45  1.0

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