data_[Al20Re8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.9118]
_cell_length_b [7.9118]
_cell_length_c [8.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al5Re2]
_chemical_formula_sum '[Al20 Re8]'
_cell_volume [446.9928]
_cell_formula_units_Z [4]
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  0.1930  0.3860  0.0492  1
  Al  Al1  6  0.0659  0.5329  0.7500  1
  Al  Al2  2  0.0000  0.0000  0.0000  1
  Re  Re3  6  0.1221  0.2442  0.7500  1
  Re  Re4  2  0.3333  0.6667  0.2500  1
]