data_[Li2Hf6Ta4N12]
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
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6060]
_cell_length_b [3.1726]
_cell_length_c [6.2736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiHf3(TaN3)2]
_chemical_formula_sum '[Li2 Hf6 Ta4 N12]'
_cell_volume [264.3228]
_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  0.1575  0.0000  0.8418  1.0
  Hf  Hf2  2  0.0000  0.5000  0.5000  1.0
  Ta  Ta3  4  0.1683  0.0000  0.3438  1.0
  N  N4  4  0.0051  0.0000  0.2550  1.0
  N  N5  4  0.1644  0.5000  0.5944  1.0
  N  N6  4  0.1689  0.5000  0.0910  1.0
]