data_[Al8As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [16.8185]
_cell_length_b [7.9543]
_cell_length_c [13.8793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al8 As8]'
_cell_volume [1856.7626]
_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  0.0000  0.0000  0.3325  1
  Al  Al1  4  0.0053  0.2500  0.0934  1
  As  As2  4  0.0000  0.0000  0.0034  1
  As  As3  4  0.0541  0.2500  0.2563  1
]