data_[Al3Re36]
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 [R-3m]
_cell_length_a [5.0750]
_cell_length_b [5.0750]
_cell_length_c [26.6474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AlRe12]
_chemical_formula_sum '[Al3 Re36]'
_cell_volume [594.3719]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Re  Re1  18  0.0020  0.5010  0.4120  1
  Re  Re2  6  0.0000  0.0000  0.1713  1
  Re  Re3  6  0.0000  0.0000  0.3466  1
  Re  Re4  6  0.0000  0.0000  0.4526  1
]