data_[Be8Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [7.7252]
_cell_length_b [7.7252]
_cell_length_c [3.6621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [BeAl]
_chemical_formula_sum '[Be8 Al8]'
_cell_volume [218.5490]
_cell_formula_units_Z [8]
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  4  0.0527  0.8040  0.0000  1
  Be  Be1  4  0.1108  0.1933  0.5000  1
  Al  Al2  4  0.1374  0.5886  0.5000  1
  Al  Al3  4  0.2809  0.3586  0.0000  1
]