data_[Li2Hf4Sc6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [13.7710]
_cell_length_b [3.1979]
_cell_length_c [6.4093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiHf2Sc3N6]
_chemical_formula_sum '[Li2 Hf4 Sc6 N12]'
_cell_volume [274.4882]
_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
[
  Li  Li0  2  0.0000  0.5000  0.0000  1.0
  Hf  Hf1  4  0.1591  0.0000  0.3205  1.0
  Sc  Sc2  4  0.1588  0.0000  0.8347  1.0
  Sc  Sc3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0027  0.0000  0.2662  1.0
  N  N5  4  0.1678  0.5000  0.5785  1.0
  N  N6  4  0.1707  0.5000  0.0937  1.0
]