data_TaTiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   144.76
_cell_angle_beta   128.85
_cell_angle_gamma   63.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiNb2
_chemical_formula_sum   'Ta1 Ti1 Nb2'
_cell_volume   71.35
_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  Ta2  1  0.0  0.0  0.62  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.0  0.35  0.28  1.0
  Nb  Nb1  1  0.65  0.0  0.34  1.0

data_TaTiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.69
_cell_length_c   5.44
_cell_angle_alpha   115.57
_cell_angle_beta   107.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiNb2
_chemical_formula_sum   'Ta1 Ti1 Nb2'
_cell_volume   71.35
_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  0.38  0.38  0.38  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.31  0.66  0.31  1.0
  Nb  Nb3  1  0.72  0.07  0.07  1.0

Ta Ti Nb Nb
Ta Ti Nb Nb 0 3 - o o 1 2 o o o 