data_Mg3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ru
_chemical_formula_sum   'Mg6 Ru2'
_cell_volume   151.32
_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  0.0  0.65  0.79  1.0
  Mg  Mg1  1  0.3  0.33  0.65  1.0
  Mg  Mg2  1  0.3  0.33  0.49  1.0
  Mg  Mg3  1  0.0  0.65  0.64  1.0
  Mg  Mg4  1  0.0  0.0  0.07  1.0
  Mg  Mg5  1  0.0  0.0  0.21  1.0
  Ru  Ru6  1  0.0  0.65  0.07  1.0
  Ru  Ru7  1  0.3  0.33  0.21  1.0

data_Mg3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ru
_chemical_formula_sum   'Mg6 Ru2'
_cell_volume   151.32
_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  0.0  0.0  0.07  1.0
  Mg  Mg1  1  0.0  0.0  0.21  1.0
  Mg  Mg2  1  0.0  0.65  0.64  1.0
  Mg  Mg3  1  0.0  0.65  0.79  1.0
  Mg  Mg4  1  0.3  0.33  0.49  1.0
  Mg  Mg5  1  0.3  0.33  0.65  1.0
  Ru  Ru6  1  0.0  0.65  0.07  1.0
  Ru  Ru7  1  0.3  0.33  0.21  1.0

Mg Mg Mg Mg Mg Mg Ru Ru