data_[Hf6Sc4Zn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3346]
_cell_length_b [4.7209]
_cell_length_c [19.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf3Sc2Zn3]
_chemical_formula_sum '[Hf6 Sc4 Zn6]'
_cell_volume [309.5159]
_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  4  0.0000  0.0000  0.3774  1
  Hf  Hf1  2  0.0000  0.5000  0.5000  1
  Sc  Sc2  4  0.0000  0.5000  0.2663  1
  Zn  Zn3  4  0.0000  0.0000  0.1171  1
  Zn  Zn4  2  0.0000  0.5000  0.0000  1
]