data_[Ti9Be24Fe3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4181]
_cell_length_b [4.4181]
_cell_length_c [21.7538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3Be8Fe]
_chemical_formula_sum '[Ti9 Be24 Fe3]'
_cell_volume [367.7407]
_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
[
  Ti  Ti0  3  0.0000  0.0000  0.3756  1
  Ti  Ti1  3  0.0000  0.0000  0.5029  1
  Ti  Ti2  3  0.0000  0.0000  0.9957  1
  Be  Be3  9  0.0001  0.5001  0.9352  1
  Be  Be4  9  0.0047  0.5024  0.4399  1
  Be  Be5  3  0.0000  0.0000  0.1877  1
  Be  Be6  3  0.0000  0.0000  0.6873  1
  Fe  Fe7  3  0.0000  0.0000  0.8754  1
]