data_[Li4Hf4Sc4]
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 [Cm]
_cell_length_a [10.5804]
_cell_length_b [3.1523]
_cell_length_c [8.3483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiHfSc]
_chemical_formula_sum '[Li4 Hf4 Sc4]'
_cell_volume [258.5414]
_cell_formula_units_Z [4]
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  0.1063  0.0000  0.0751  1
  Li  Li1  2  0.4814  0.0000  0.2328  1
  Hf  Hf2  2  0.1416  0.0000  0.5857  1
  Hf  Hf3  2  0.2751  0.5000  0.9127  1
  Sc  Sc4  2  0.3091  0.5000  0.3852  1
  Sc  Sc5  2  0.4520  0.0000  0.7313  1
]