data_[Ti9Be24Ni3]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4266]
_cell_length_b [4.4266]
_cell_length_c [21.9857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3Be8Ni]
_chemical_formula_sum '[Ti9 Be24 Ni3]'
_cell_volume [373.0881]
_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  0.3753  1.0
  Ti  Ti1  3  0.0000  0.0000  0.5019  1.0
  Ti  Ti2  3  0.0000  0.0000  0.9976  1.0
  Be  Be3  9  0.1675  0.8325  0.2692  1.0
  Be  Be4  9  0.1678  0.3356  0.7724  1.0
  Be  Be5  3  0.0000  0.0000  0.1882  1.0
  Be  Be6  3  0.0000  0.0000  0.6865  1.0
  Ni  Ni7  3  0.0000  0.0000  0.8758  1.0
]