data_[Ta2Ti6Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.5642]
_cell_length_b [5.7684]
_cell_length_c [6.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TaTi3Al]
_chemical_formula_sum '[Ta2 Ti6 Al2]'
_cell_volume [174.5066]
_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  2  0.0000  0.0000  0.5601  1
  Ti  Ti1  4  0.0000  0.2876  0.2448  1
  Ti  Ti2  2  0.0000  0.0000  0.9381  1
  Al  Al3  2  0.0000  0.5000  0.7652  1
]