data_[Hf4Cu8I24]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8124]
_cell_length_b [12.5016]
_cell_length_c [7.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf(CuI3)2]
_chemical_formula_sum '[Hf4 Cu8 I24]'
_cell_volume [1452.3496]
_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  0.1010  0.2500  1.0
  Cu  Cu1  8  0.1185  0.4313  0.3164  1.0
  I  I2  8  0.1018  0.0704  0.5937  1.0
  I  I3  8  0.1120  0.2486  0.1405  1.0
  I  I4  8  0.1331  0.3991  0.6503  1.0
]