data_[Ta4Al6]
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 [9.4293]
_cell_length_b [3.6977]
_cell_length_c [6.4895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Al3]
_chemical_formula_sum '[Ta4 Al6]'
_cell_volume [166.9705]
_cell_formula_units_Z [2]
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  0.0952  0.0000  0.3787  1.0
  Al  Al1  4  0.1974  0.5000  0.7949  1.0
  Al  Al2  2  0.0000  0.5000  0.0000  1.0
]