data_[Al8V22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.0794]
_cell_length_b [9.0794]
_cell_length_c [5.0552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Al4V11]
_chemical_formula_sum '[Al8 V22]'
_cell_volume [416.7259]
_cell_formula_units_Z [2]
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  0.1828  0.8172  0.2485  1
  V  V1  8  0.0299  0.3800  0.0000  1
  V  V2  8  0.0680  0.2556  0.5000  1
  V  V3  4  0.1036  0.1036  0.0000  1
  V  V4  2  0.0000  0.0000  0.5000  1
]