data_[Ta20Al4]
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 [P6_3/mmc]
_cell_length_a [5.4007]
_cell_length_b [5.4007]
_cell_length_c [17.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ta5Al]
_chemical_formula_sum '[Ta20 Al4]'
_cell_volume [453.4583]
_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  6  0.0000  0.5000  0.0000  1
  Ta  Ta1  6  0.1637  0.3275  0.2500  1
  Ta  Ta2  4  0.0000  0.0000  0.0937  1
  Ta  Ta3  4  0.3333  0.6667  0.1237  1
  Al  Al4  4  0.3333  0.6667  0.6465  1
]