data_Mg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ru
_chemical_formula_sum   'Mg4 Ru2'
_cell_volume   125.66
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.83  0.78  0.34  1.0
  Mg  Mg1  1  0.83  0.22  0.11  1.0
  Mg  Mg2  1  0.94  0.22  0.11  1.0
  Mg  Mg3  1  0.94  0.78  0.34  1.0
  Ru  Ru4  1  0.39  0.46  0.34  1.0
  Ru  Ru5  1  0.39  0.54  0.11  1.0

data_Mg2Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   101.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg2Ru
_chemical_formula_sum   'Mg4 Ru2'
_cell_volume   125.66
_cell_formula_units_Z   2
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
  Mg  Mg0  2  0.11  0.44  0.78  1.0
  Mg  Mg1  2  0.11  0.56  0.78  1.0
  Ru  Ru2  2  0.11  0.0  0.46  1.0

Mg Mg Mg Mg Ru Ru
Mg Mg Mg Mg Ru Ru 0 3 o o o 1 2 o o o 4 5 o o o 