data_[Tb2Hf6Sc4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6184]
_cell_length_b [9.7395]
_cell_length_c [5.6609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbHf3Sc2N6]
_chemical_formula_sum '[Tb2 Hf6 Sc4 N12]'
_cell_volume [292.0713]
_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
[
  Tb  Tb0  2  0.0000  0.0000  0.0000  1.0
  Hf  Hf1  4  0.0000  0.1680  0.5000  1.0
  Hf  Hf2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  4  0.0000  0.3332  0.0000  1.0
  N  N4  8  0.2408  0.3284  0.7364  1.0
  N  N5  4  0.2447  0.5000  0.2629  1.0
]