data_[Ta2Ru2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.0728]
_cell_length_b [2.9266]
_cell_length_c [4.9998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TaRuN]
_chemical_formula_sum '[Ta2 Ru2 N2]'
_cell_volume [74.2271]
_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
[
  Ta  Ta0  2  0.2500  0.5000  0.1845  1
  Ru  Ru1  2  0.2500  0.0000  0.6377  1
  N  N2  2  0.0000  0.0000  0.0000  1
]