data_[Hf36Rh18N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Rh  2.2800  1.3500  0.7450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.2947]
_cell_length_b [11.2947]
_cell_length_c [10.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12Rh6N]
_chemical_formula_sum '[Hf36 Rh18 N3]'
_cell_volume [1145.9687]
_cell_formula_units_Z [3]
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  18  0.0304  0.1994  0.3844  1
  Hf  Hf1  18  0.0517  0.1813  0.8739  1
  Rh  Rh2  18  0.0446  0.4315  0.3075  1
  N  N3  3  0.0000  0.0000  0.0000  1
]