data_MoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu2
_chemical_formula_sum   'Mo3 Ru6'
_cell_volume   131.71
_cell_formula_units_Z   3
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
  Mo  Mo1  1  0.0  0.29  0.38  1.0
  Mo  Mo2  1  0.71  0.14  0.38  1.0
  Ru  Ru3  1  0.87  0.96  0.38  1.0
  Ru  Ru4  1  0.62  0.11  0.0  1.0
  Ru  Ru5  1  0.27  0.0  0.38  1.0
  Ru  Ru6  1  0.58  0.47  0.38  1.0
  Ru  Ru7  1  0.75  0.0  0.0  1.0
  Ru  Ru8  1  0.34  0.32  0.0  1.0

data_MoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   7.43
_cell_length_c   7.43
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRu2
_chemical_formula_sum   'Mo3 Ru6'
_cell_volume   131.71
_cell_formula_units_Z   3
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
  Mo  Mo1  1  0.38  0.0  0.29  1.0
  Mo  Mo2  1  0.38  0.71  0.14  1.0
  Ru  Ru3  1  -0.0  0.34  0.32  1.0
  Ru  Ru4  1  -0.0  0.62  0.11  1.0
  Ru  Ru5  1  0.0  0.75  0.0  1.0
  Ru  Ru6  1  0.38  0.27  0.0  1.0
  Ru  Ru7  1  0.38  0.58  0.47  1.0
  Ru  Ru8  1  0.38  0.87  0.96  1.0

Mo Mo Mo Ru Ru Ru Ru Ru Ru
Mo Mo Mo Ru Ru Ru Ru Ru Ru 0 3 - - o 0 5 o o o 0 5 o o - 0 8 o o o 1 7 - o o 1 2 - o o 1 3 - - o 2 4 o o o 2 5 o o o 2 7 o o o 3 7 o + o 3 5 + + o 4 5 o o o 4 5 o o - 4 7 o o o 5 8 o o o 5 8 o o + 5 5 o o + 6 8 o o o 6 8 o o + 