data_[Hf1Cu3Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1044]
_cell_length_b [7.0335]
_cell_length_c [20.1144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HfCu3Cl8]
_chemical_formula_sum '[Hf1 Cu3 Cl8]'
_cell_volume [863.6146]
_cell_formula_units_Z [1]
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  1  0.0149  0.5000  0.5495  1
  Cu  Cu1  2  0.5011  0.1970  0.4608  1
  Cu  Cu2  1  0.9156  0.0000  0.4436  1
  Cl  Cl3  2  0.1383  0.2689  0.4416  1
  Cl  Cl4  2  0.2035  0.2565  0.6025  1
  Cl  Cl5  1  0.6177  0.0000  0.3714  1
  Cl  Cl6  1  0.6756  0.5000  0.4638  1
  Cl  Cl7  1  0.6807  0.0000  0.5361  1
  Cl  Cl8  1  0.7310  0.5000  0.6257  1
]