data_[Hf6Sc3Be27]
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
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6658]
_cell_length_b [4.6658]
_cell_length_c [22.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf2ScBe9]
_chemical_formula_sum '[Hf6 Sc3 Be27]'
_cell_volume [417.1670]
_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  6  0.0000  0.0000  0.1419  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  Be  Be2  18  0.0020  0.5010  0.9200  1.0
  Be  Be3  6  0.0000  0.0000  0.3343  1.0
  Be  Be4  3  -0.0000  -0.0000  0.5000  1.0
]