data_[Li4Ho4Hf4S16]
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 [Imma]
_cell_length_a [7.5080]
_cell_length_b [7.8550]
_cell_length_c [10.9317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiHoHfS4]
_chemical_formula_sum '[Li4 Ho4 Hf4 S16]'
_cell_volume [644.6987]
_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  4  0.0000  0.2500  0.3781  1.0
  Ho  Ho1  4  0.0000  0.0000  0.0000  1.0
  Hf  Hf2  4  0.2500  0.2500  0.7500  1.0
  S  S3  8  0.0000  0.0244  0.7502  1.0
  S  S4  8  0.2466  0.2500  0.9826  1.0
]