data_[Mo2Ru1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.8320]
_cell_length_b [2.8320]
_cell_length_c [7.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mo2RuN]
_chemical_formula_sum '[Mo2 Ru1 N1]'
_cell_volume [50.7730]
_cell_formula_units_Z [1]
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
[
  Mo  Mo0  2  0.6667  0.3333  0.3048  1
  Ru  Ru1  1  0.3333  0.6667  0.0000  1
  N  N2  1  0.0000  0.0000  0.5000  1
]