data_[Ta16Al32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.5005]
_cell_length_b [9.4704]
_cell_length_c [18.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TaAl2]
_chemical_formula_sum '[Ta16 Al32]'
_cell_volume [971.5699]
_cell_formula_units_Z [16]
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
[
  Ta  Ta0  16  0.0000  0.0000  0.3707  1
  Al  Al1  16  0.0000  0.0000  0.1087  1
  Al  Al2  16  0.0000  0.1568  0.5000  1
]