data_[Ta16Al24]
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 [Fdd2]
_cell_length_a [9.1732]
_cell_length_b [13.2657]
_cell_length_c [5.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ta2Al3]
_chemical_formula_sum '[Ta16 Al24]'
_cell_volume [651.2937]
_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
[
  Ta  Ta0  16  0.0618  0.3052  0.2549  1.0
  Al  Al1  16  0.0640  0.3879  0.7408  1.0
  Al  Al2  8  0.0000  0.0000  0.6378  1.0
]