data_[Ta96Al40Sn24]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.7383]
_cell_length_b [15.7383]
_cell_length_c [15.7383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ta12Al5Sn3]
_chemical_formula_sum '[Ta96 Al40 Sn24]'
_cell_volume [3898.2597]
_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  96  0.0030  0.4272  0.1467  1
  Al  Al1  24  0.0000  0.2500  0.3750  1
  Al  Al2  16  0.0000  0.0000  0.0000  1
  Sn  Sn3  24  0.0000  0.2500  0.1250  1
]