data_[Ti3Be24Nb9]
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
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5987]
_cell_length_b [4.5987]
_cell_length_c [22.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TiBe8Nb3]
_chemical_formula_sum '[Ti3 Be24 Nb9]'
_cell_volume [413.2981]
_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  0.8742  1
  Be  Be1  9  0.0014  0.5007  0.9382  1
  Be  Be2  9  0.1676  0.3353  0.7704  1
  Be  Be3  3  0.0000  0.0000  0.1874  1
  Be  Be4  3  0.0000  0.0000  0.6874  1
  Nb  Nb5  3  0.0000  0.0000  0.3751  1
  Nb  Nb6  3  0.0000  0.0000  0.5016  1
  Nb  Nb7  3  0.0000  0.0000  0.9986  1
]