data_[Hf9Be24Ir3]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6263]
_cell_length_b [4.6263]
_cell_length_c [23.1012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Hf3Be8Ir]
_chemical_formula_sum '[Hf9 Be24 Ir3]'
_cell_volume [428.1922]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0041  1.0
  Hf  Hf1  3  0.0000  0.0000  0.4968  1.0
  Hf  Hf2  3  0.0000  0.0000  0.6233  1.0
  Be  Be3  9  0.0019  0.5009  0.0652  1.0
  Be  Be4  9  0.0026  0.5013  0.5602  1.0
  Be  Be5  3  0.0000  0.0000  0.3135  1.0
  Be  Be6  3  0.0000  0.0000  0.8125  1.0
  Ir  Ir7  3  0.0000  0.0000  0.1235  1.0
]