data_Mo5Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo5Ru3
_chemical_formula_sum   'Mo5 Ru3'
_cell_volume   121.44
_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
  Mo  Mo1  1  0.96  0.03  0.0  1.0
  Mo  Mo2  1  0.96  0.97  0.0  1.0
  Mo  Mo3  1  0.8  0.0  0.97  1.0
  Mo  Mo4  1  0.04  0.0  0.97  1.0
  Ru  Ru5  1  0.92  0.0  0.0  1.0
  Ru  Ru6  1  0.92  0.02  0.97  1.0
  Ru  Ru7  1  0.92  0.98  0.97  1.0

data_Mo5Ru3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.94
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mo5Ru3
_chemical_formula_sum   'Mo5 Ru3'
_cell_volume   121.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.0  0.03  0.96  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.97  0.0  0.04  1.0
  Mo  Mo3  1  0.97  0.0  0.8  1.0
  Ru  Ru4  2  0.97  0.02  0.92  1.0
  Ru  Ru5  1  0.0  0.0  0.92  1.0

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