data_[Zr6Be27Nb3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [4.6413]
_cell_length_b [4.6413]
_cell_length_c [21.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Be9Nb]
_chemical_formula_sum '[Zr6 Be27 Nb3]'
_cell_volume [409.8842]
_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
[
  Zr  Zr0  6  0.0000  0.0000  0.1381  1.0
  Be  Be1  18  0.0010  0.5005  0.9235  1.0
  Be  Be2  6  0.0000  0.0000  0.3337  1.0
  Be  Be3  3  -0.0000  -0.0000  0.5000  1.0
  Nb  Nb4  3  0.0000  0.0000  0.0000  1.0
]