data_[Mg8Ru4N12]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.1829]
_cell_length_b [5.8610]
_cell_length_c [5.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2RuN3]
_chemical_formula_sum '[Mg8 Ru4 N12]'
_cell_volume [310.9597]
_cell_formula_units_Z [4]
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  8  0.1641  0.1716  0.0174  1.0
  Ru  Ru1  4  0.0000  0.3198  0.5124  1.0
  N  N2  8  0.1565  0.1760  0.6106  1.0
  N  N3  4  0.0000  0.3694  0.1436  1.0
]