data_[Hf2Cu8S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [7.9295]
_cell_length_b [7.9295]
_cell_length_c [5.0667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [HfCu4S5]
_chemical_formula_sum '[Hf2 Cu8 S10]'
_cell_volume [318.5804]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.0581  1
  Cu  Cu1  8  0.1133  0.7031  0.4841  1
  S  S2  8  0.0946  0.6968  0.9951  1
  S  S3  2  0.0000  0.0000  0.5355  1
]