data_[Hf6Ru1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0244]
_cell_length_b [5.6962]
_cell_length_c [5.8109]
_cell_angle_alpha [97.2547]
_cell_angle_beta [113.6803]
_cell_angle_gamma [91.3570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf6RuN]
_chemical_formula_sum '[Hf6 Ru1 N1]'
_cell_volume [150.5784]
_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
[
  Hf  Hf0  2  0.0616  0.7894  0.6573  1.0
  Hf  Hf1  2  0.2383  0.3291  0.9849  1.0
  Hf  Hf2  2  0.3911  0.8645  0.2592  1.0
  Ru  Ru3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]