data_[Hf6Ir1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ir  2.2000  1.3500  0.7650
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0301]
_cell_length_b [5.6855]
_cell_length_c [5.8443]
_cell_angle_alpha [97.7830]
_cell_angle_beta [113.7455]
_cell_angle_gamma [91.2829]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf6IrN]
_chemical_formula_sum '[Hf6 Ir1 N1]'
_cell_volume [151.0333]
_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  0.0614  0.7922  0.6556  1.0
  Hf  Hf1  2  0.2365  0.3283  0.9846  1.0
  Hf  Hf2  2  0.3955  0.8691  0.2550  1.0
  Ir  Ir3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]