data_[Hf4Cu8S12]
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 [C2/m]
_cell_length_a [18.3589]
_cell_length_b [3.7383]
_cell_length_c [6.7069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfCu2S3]
_chemical_formula_sum '[Hf4 Cu8 S12]'
_cell_volume [457.5295]
_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  0.1498  0.5000  0.0506  1.0
  Cu  Cu1  4  0.0411  0.0000  0.1707  1.0
  Cu  Cu2  4  0.2002  0.5000  0.4763  1.0
  S  S3  4  0.0823  0.5000  0.3465  1.0
  S  S4  4  0.0881  0.0000  0.8508  1.0
  S  S5  4  0.2452  0.0000  0.2107  1.0
]