data_[Hf4Al4Cu4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1608]
_cell_length_b [7.2224]
_cell_length_c [10.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HfAlCuS4]
_chemical_formula_sum '[Hf4 Al4 Cu4 S16]'
_cell_volume [532.8534]
_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
[
  Hf  Hf0  4  0.0000  0.0000  0.0000  1.0
  Al  Al1  4  0.2500  0.2500  0.2500  1.0
  Cu  Cu2  4  0.0000  0.2500  0.6334  1.0
  S  S3  8  0.0000  0.0221  0.2477  1.0
  S  S4  8  0.2480  0.7500  0.9935  1.0
]