data_[Ta3Ti4]
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
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5624]
_cell_length_b [4.5624]
_cell_length_c [20.3711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ta3Ti4]
_chemical_formula_sum '[Ta3 Ti4]'
_cell_volume [367.2186]
_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  2  0.3333  0.6667  0.5544  1
  Ta  Ta1  1  0.0000  0.0000  0.5000  1
  Ti  Ti2  2  0.0000  0.0000  0.3682  1
  Ti  Ti3  2  0.3333  0.6667  0.4119  1
]