data_Mg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   103.04
_cell_angle_beta   103.04
_cell_angle_gamma   123.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ru
_chemical_formula_sum   'Mg4 Ru2'
_cell_volume   113.0
_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  0.19  0.15  0.54  1.0
  Mg  Mg1  1  0.85  0.19  0.54  1.0
  Mg  Mg2  1  0.48  0.15  0.0  1.0
  Mg  Mg3  1  0.15  0.19  0.0  1.0
  Ru  Ru4  1  0.0  0.0  0.82  1.0
  Ru  Ru5  1  0.0  0.0  0.27  1.0

data_Mg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   76.96
_cell_angle_beta   61.64
_cell_angle_gamma   61.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ru
_chemical_formula_sum   'Mg4 Ru2'
_cell_volume   113.0
_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  0.15  0.04  0.46  1.0
  Mg  Mg1  1  0.15  0.33  -0.0  1.0
  Mg  Mg2  1  0.19  0.67  0.46  1.0
  Mg  Mg3  1  0.19  0.96  -0.0  1.0
  Ru  Ru4  1  0.0  0.0  0.18  1.0
  Ru  Ru5  1  0.0  0.0  0.73  1.0

Mg Mg Mg Mg Ru Ru