data_[Ta4Al8]
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 [Pnma]
_cell_length_a [5.6867]
_cell_length_b [3.8524]
_cell_length_c [8.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaAl2]
_chemical_formula_sum '[Ta4 Al8]'
_cell_volume [195.4747]
_cell_formula_units_Z [4]
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  4  0.1214  0.2500  0.1033  1.0
  Al  Al1  4  0.1215  0.2500  0.4308  1.0
  Al  Al2  4  0.1437  0.2500  0.7641  1.0
]