data_[Hf6Be2Zn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Be  1.5700  1.0500  0.5900
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2467]
_cell_length_b [4.0998]
_cell_length_c [17.9108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hf3BeZn3]
_chemical_formula_sum '[Hf6 Be2 Zn6]'
_cell_volume [238.4081]
_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  2  0.0000  0.0000  0.0056  1
  Hf  Hf1  2  0.0000  0.5000  0.1962  1
  Hf  Hf2  2  0.0000  0.5000  0.7975  1
  Be  Be3  2  0.0000  0.0000  0.5670  1
  Zn  Zn4  2  0.0000  0.0000  0.4381  1
  Zn  Zn5  2  0.0000  0.5000  0.3597  1
  Zn  Zn6  2  0.0000  0.5000  0.6359  1
]