data_[Al8B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [8.5923]
_cell_length_b [8.5923]
_cell_length_c [3.0363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [AlB]
_chemical_formula_sum '[Al8 B8]'
_cell_volume [224.1663]
_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
[
  Al  Al0  4  0.0352  0.2690  0.0000  1
  Al  Al1  4  0.2627  0.5409  0.5000  1
  B  B2  4  0.2105  0.7235  0.0000  1
  B  B3  4  0.2146  0.2943  0.5000  1
]