data_[Nb8Al4Re2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7813]
_cell_length_b [4.7813]
_cell_length_c [13.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nb4Al2Re]
_chemical_formula_sum '[Nb8 Al4 Re2]'
_cell_volume [313.7019]
_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
[
  Nb  Nb0  4  0.0000  0.0000  0.1799  1
  Nb  Nb1  4  0.0000  0.5000  0.0000  1
  Al  Al2  4  0.0000  0.0000  0.3757  1
  Re  Re3  2  0.0000  0.0000  0.0000  1
]