data_[Ta12Al20]
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 [C2/m]
_cell_length_a [5.1544]
_cell_length_b [14.9644]
_cell_length_c [7.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta3Al5]
_chemical_formula_sum '[Ta12 Al20]'
_cell_volume [544.8351]
_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  0.0000  0.1957  0.0000  1
  Ta  Ta1  4  0.0000  0.2365  0.5000  1
  Ta  Ta2  4  0.1923  0.5000  0.3767  1
  Al  Al3  8  0.0931  0.3449  0.1938  1
  Al  Al4  8  0.1622  0.0939  0.3108  1
  Al  Al5  4  0.2484  0.5000  0.0001  1
]