data_[Hf8Cu4Si16]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6949]
_cell_length_b [32.6029]
_cell_length_c [3.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf2CuSi4]
_chemical_formula_sum '[Hf8 Cu4 Si16]'
_cell_volume [442.4673]
_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  0.0464  0.2500  1.0
  Hf  Hf1  4  0.0000  0.3240  0.2500  1.0
  Si  Si2  4  0.0000  0.1120  0.7500  1.0
  Si  Si3  4  0.0000  0.2020  0.2500  1.0
  Cu  Cu4  4  0.0000  0.2501  0.7500  1.0
  Si  Si5  4  0.0000  0.3883  0.7500  1.0
  Si  Si6  4  0.0000  0.4755  0.2500  1.0
]