data_[Be27Nb3Fe6]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3075]
_cell_length_b [4.3075]
_cell_length_c [20.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be9NbFe2]
_chemical_formula_sum '[Be27 Nb3 Fe6]'
_cell_volume [326.9727]
_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  0.0047  0.5023  0.9146  1
  Be  Be1  6  0.0000  0.0000  0.3335  1
  Be  Be2  3  -0.0000  -0.0000  0.5000  1
  Nb  Nb3  3  0.0000  0.0000  0.0000  1
  Fe  Fe4  6  0.0000  0.0000  0.1444  1
]