data_[Zr6Be6Al6]
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 [Pmma]
_cell_length_a [11.5034]
_cell_length_b [3.7549]
_cell_length_c [6.5268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ZrBeAl]
_chemical_formula_sum '[Zr6 Be6 Al6]'
_cell_volume [281.9238]
_cell_formula_units_Z [6]
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  0.0487  0.0000  0.7652  1.0
  Zr  Zr1  2  0.2500  0.0000  0.1489  1.0
  Be  Be2  4  0.0867  0.5000  0.0565  1.0
  Be  Be3  2  0.2500  0.0000  0.5551  1.0
  Al  Al4  4  0.1256  0.5000  0.4283  1.0
  Al  Al5  2  0.2500  0.5000  0.8048  1.0
]