data_[Al46V8]
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 [P6_3/mmc]
_cell_length_a [7.6726]
_cell_length_b [7.6726]
_cell_length_c [17.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al23V4]
_chemical_formula_sum '[Al46 V8]'
_cell_volume [868.1475]
_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  12  0.0818  0.5409  0.1664  1
  Al  Al1  12  0.1252  0.2504  0.6166  1
  Al  Al2  12  0.2106  0.4211  0.0295  1
  Al  Al3  6  0.1259  0.2518  0.2500  1
  Al  Al4  4  0.3333  0.6667  0.6157  1
  V  V5  6  0.2193  0.4385  0.7500  1
  V  V6  2  0.0000  0.0000  0.0000  1
]