data_[Li2Hf2Sc2]
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
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2361]
_cell_length_b [3.2361]
_cell_length_c [15.0744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiHfSc]
_chemical_formula_sum '[Li2 Hf2 Sc2]'
_cell_volume [136.7128]
_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  1  0.0000  0.0000  0.2309  1.0
  Li  Li1  1  0.3333  0.6667  0.0677  1.0
  Hf  Hf2  1  0.3333  0.6667  0.7448  1.0
  Hf  Hf3  1  0.6667  0.3333  0.9042  1.0
  Sc  Sc4  1  0.3333  0.6667  0.4019  1.0
  Sc  Sc5  1  0.6667  0.3333  0.5733  1.0
]