data_[Al8Re4]
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 [Pnma]
_cell_length_a [5.1598]
_cell_length_b [4.1485]
_cell_length_c [8.1836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Re]
_chemical_formula_sum '[Al8 Re4]'
_cell_volume [175.1718]
_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  4  0.1369  0.2500  0.8017  1.0
  Al  Al1  4  0.1450  0.2500  0.4571  1.0
  Re  Re2  4  0.1489  0.2500  0.1279  1.0
]