data_TaTi2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   2.84
_cell_angle_alpha   99.99
_cell_angle_beta   99.99
_cell_angle_gamma   117.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Nb
_chemical_formula_sum   'Ta1 Ti2 Nb1'
_cell_volume   70.47
_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  Ta1  1  0.84  0.0  0.0  1.0
  Ti  Ti2  1  0.95  0.68  0.34  1.0
  Ti  Ti3  1  0.95  0.32  0.34  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0

data_TaTi2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.43
_cell_length_c   5.44
_cell_angle_alpha   116.99
_cell_angle_beta   99.99
_cell_angle_gamma   100.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Nb
_chemical_formula_sum   'Ta1 Ti2 Nb1'
_cell_volume   70.47
_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  0.0  0.0  0.84  1.0
  Ti  Ti1  1  0.02  0.68  0.62  1.0
  Ti  Ti2  1  0.66  0.32  0.27  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

Ta Ti Ti Nb