data_[Li4Ho2Hf4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ho  1.2300  1.7500  1.0410
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3958]
_cell_length_b [11.1824]
_cell_length_c [6.5661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ho(HfS3)2]
_chemical_formula_sum '[Li4 Ho2 Hf4 S12]'
_cell_volume [443.5744]
_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  4  0.0000  0.1660  0.0000  1.0
  Ho  Ho1  2  0.0000  0.0000  0.5000  1.0
  Hf  Hf2  4  0.0000  0.3345  0.5000  1.0
  S  S3  8  0.2463  0.3236  0.2580  1.0
  S  S4  4  0.2329  0.5000  0.7441  1.0
]