data_MoRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   17.08
_cell_angle_beta   17.08
_cell_angle_gamma   17.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu2Au
_chemical_formula_sum   'Mo1 Ru2 Au1'
_cell_volume   61.62
_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  0.61  1.0
  Ru  Ru2  1  0.0  0.0  0.62  1.0
  Ru  Ru3  1  0.0  0.0  0.05  1.0
  Au  Au0  1  0.0  0.0  0.85  1.0

data_MoRu2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   2.78
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   99.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoRu2Au
_chemical_formula_sum   'Mo2 Ru4 Au2'
_cell_volume   123.24
_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
  Mo  Mo0  2  -0.0  0.0  0.39  1.0
  Ru  Ru1  2  -0.0  0.0  0.95  1.0
  Ru  Ru2  2  -0.0  0.0  0.38  1.0
  Au  Au3  2  -0.0  0.0  0.15  1.0

Mo Ru Ru Au