data_[Zr4Be20Al4]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4307]
_cell_length_b [4.3419]
_cell_length_c [9.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrBe5Al]
_chemical_formula_sum '[Zr4 Be20 Al4]'
_cell_volume [308.6347]
_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
[
  Zr  Zr0  4  0.2213  0.2500  0.0592  1
  Be  Be1  8  0.0580  0.0001  0.3179  1
  Be  Be2  4  0.0346  0.7500  0.1285  1
  Be  Be3  4  0.0652  0.2500  0.5140  1
  Be  Be4  4  0.2055  0.2500  0.7331  1
  Al  Al5  4  0.1463  0.7500  0.8555  1
]