data_[Be24Nb8Ni84]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7254]
_cell_length_b [10.7254]
_cell_length_c [10.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Be6Nb2Ni21]
_chemical_formula_sum '[Be24 Nb8 Ni84]'
_cell_volume [1233.7914]
_cell_formula_units_Z [4]
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
[
  Be  Be0  24  0.0000  0.0000  0.2706  1
  Nb  Nb1  8  0.2500  0.2500  0.2500  1
  Ni  Ni2  48  0.0000  0.1713  0.1713  1
  Ni  Ni3  32  0.1190  0.1190  0.3810  1
  Ni  Ni4  4  0.0000  0.0000  0.0000  1
]