data_[Al12As12]
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 [Cmme]
_cell_length_a [7.2663]
_cell_length_b [21.5711]
_cell_length_c [16.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al12 As12]'
_cell_volume [2643.0244]
_cell_formula_units_Z [12]
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  8  0.0000  0.0729  0.9704  1
  Al  Al1  4  0.2500  0.2500  0.0000  1
  As  As2  8  0.0000  0.1798  0.9448  1
  As  As3  4  0.2500  0.0000  0.0000  1
]