data_[Ta1Ti3Al2B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1668]
_cell_length_b [3.1668]
_cell_length_c [13.9371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TaTi3(AlB)2]
_chemical_formula_sum '[Ta1 Ti3 Al2 B2]'
_cell_volume [121.0463]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.0888  1
  Ti  Ti1  1  0.0000  0.0000  0.5867  1
  Ti  Ti2  1  0.0000  0.0000  0.9122  1
  Ti  Ti3  1  0.3333  0.6667  0.4134  1
  Al  Al4  1  0.0000  0.0000  0.2511  1
  Al  Al5  1  0.3333  0.6667  0.7495  1
  B  B6  1  0.6667  0.3333  0.4998  1
  B  B7  1  0.6667  0.3333  0.9985  1
]