data_[Hf6Re1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0138]
_cell_length_b [5.7187]
_cell_length_c [5.8061]
_cell_angle_alpha [97.8159]
_cell_angle_beta [112.9181]
_cell_angle_gamma [91.1633]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf6ReN]
_chemical_formula_sum '[Hf6 Re1 N1]'
_cell_volume [151.4200]
_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  0.0640  0.7819  0.6540  1.0
  Hf  Hf1  2  0.2342  0.3306  0.9851  1.0
  Hf  Hf2  2  0.3888  0.8704  0.2571  1.0
  Re  Re3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]