data_[Nb8Al8Re8]
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 [Amm2]
_cell_length_a [8.4526]
_cell_length_b [5.1838]
_cell_length_c [8.9017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NbAlRe]
_chemical_formula_sum '[Nb8 Al8 Re8]'
_cell_volume [390.0464]
_cell_formula_units_Z [8]
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  0.1863  0.0000  0.6678  1.0
  Nb  Nb1  4  0.3080  0.0000  0.3382  1.0
  Al  Al2  4  0.2543  0.0000  0.9961  1.0
  Al  Al3  4  0.5000  0.2422  0.5847  1.0
  Re  Re4  4  0.0000  0.2461  0.4142  1.0
  Re  Re5  2  0.0000  0.0000  0.1676  1.0
  Re  Re6  2  0.5000  0.0000  0.8307  1.0
]