data_[Li4Hf4Au4Se8S4]
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
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8333]
_cell_length_b [13.8686]
_cell_length_c [10.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiHfAuSe2S]
_chemical_formula_sum '[Li4 Hf4 Au4 Se8 S4]'
_cell_volume [533.5983]
_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  0.1652  0.7500  1
  Hf  Hf1  4  0.0000  0.5000  0.0000  1
  Au  Au2  4  0.0000  0.1617  0.2500  1
  Se  Se3  8  0.0000  0.1383  0.0103  1
  S  S4  4  0.0000  0.4612  0.2500  1
]