data_[Ta1Ti3]
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 [Pmm2]
_cell_length_a [2.8330]
_cell_length_b [4.7144]
_cell_length_c [5.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TaTi3]
_chemical_formula_sum '[Ta1 Ti3]'
_cell_volume [70.3517]
_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  0.0000  0.0000  0.0284  1.0
  Ti  Ti1  1  0.0000  0.5000  0.3075  1.0
  Ti  Ti2  1  0.5000  0.0000  0.5246  1.0
  Ti  Ti3  1  0.5000  0.5000  0.8061  1.0
]