data_[Hf2Ti4Be18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5391]
_cell_length_b [4.5391]
_cell_length_c [14.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HfTi2Be9]
_chemical_formula_sum '[Hf2 Ti4 Be18]'
_cell_volume [254.7338]
_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  0.3333  0.6667  0.7500  1
  Ti  Ti1  4  0.3333  0.6667  0.5343  1
  Be  Be2  12  0.1675  0.3350  0.1270  1
  Be  Be3  2  0.0000  0.0000  0.0000  1
  Be  Be4  2  0.0000  0.0000  0.2500  1
  Be  Be5  2  0.3333  0.6667  0.2500  1
]