data_[Mg16Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6530]
_cell_length_b [4.7085]
_cell_length_c [11.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg2Ru]
_chemical_formula_sum '[Mg16 Ru8]'
_cell_volume [413.0565]
_cell_formula_units_Z [8]
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  2  0.1073  0.7500  0.0107  1
  Mg  Mg1  2  0.1102  0.7500  0.5138  1
  Mg  Mg2  2  0.2076  0.2500  0.8946  1
  Mg  Mg3  2  0.2128  0.2500  0.6546  1
  Mg  Mg4  2  0.4059  0.7500  0.1782  1
  Mg  Mg5  2  0.4305  0.7500  0.4339  1
  Mg  Mg6  2  0.4472  0.7500  0.9183  1
  Mg  Mg7  2  0.4634  0.7500  0.6855  1
  Ru  Ru8  2  0.0834  0.7500  0.7572  1
  Ru  Ru9  2  0.1098  0.7500  0.2684  1
  Ru  Ru10  2  0.2044  0.2500  0.1579  1
  Ru  Ru11  2  0.2113  0.2500  0.3957  1
]