data_[Tm8Hf2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.4859]
_cell_length_b [7.4859]
_cell_length_c [4.8283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Tm4HfN4]
_chemical_formula_sum '[Tm8 Hf2 N8]'
_cell_volume [270.5721]
_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
[
  Tm  Tm0  8  0.1069  0.6920  0.5000  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  N  N2  8  0.0939  0.7123  0.0000  1
]