data_[Be51Nb6]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3720]
_cell_length_b [7.3720]
_cell_length_c [10.7273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be17Nb2]
_chemical_formula_sum '[Be51 Nb6]'
_cell_volume [504.8789]
_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
[
  Be  Be0  18  0.0000  0.2942  0.5000  1
  Be  Be1  18  0.0050  0.5025  0.6558  1
  Be  Be2  9  0.0000  0.5000  0.0000  1
  Be  Be3  6  0.0000  0.0000  0.4012  1
  Nb  Nb4  6  0.0000  0.0000  0.1603  1
]