data_TiNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   17.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2
_chemical_formula_sum   'Ti8 Nb16'
_cell_volume   448.39
_cell_formula_units_Z   8
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
  Ti  Ti16  1  0.0  0.0  0.33  1.0
  Ti  Ti17  1  0.0  0.0  0.06  1.0
  Ti  Ti18  1  0.0  0.0  0.64  1.0
  Ti  Ti19  1  0.0  0.0  0.75  1.0
  Ti  Ti20  1  0.73  0.58  0.96  1.0
  Ti  Ti21  1  0.0  0.15  0.42  1.0
  Ti  Ti22  1  0.0  0.15  0.66  1.0
  Ti  Ti23  1  0.73  0.58  0.73  1.0
  Nb  Nb0  1  0.73  0.58  0.88  1.0
  Nb  Nb1  1  0.0  0.15  0.51  1.0
  Nb  Nb2  1  0.0  0.15  0.18  1.0
  Nb  Nb3  1  0.73  0.58  0.2  1.0
  Nb  Nb4  1  0.64  0.36  0.69  1.0
  Nb  Nb5  1  0.36  0.36  0.69  1.0
  Nb  Nb6  1  0.73  0.0  0.69  1.0
  Nb  Nb7  1  0.64  0.36  0.0  1.0
  Nb  Nb8  1  0.36  0.36  0.0  1.0
  Nb  Nb9  1  0.73  0.0  0.0  1.0
  Nb  Nb10  1  0.32  0.76  0.04  1.0
  Nb  Nb11  1  0.14  0.76  0.04  1.0
  Nb  Nb12  1  0.73  0.21  0.04  1.0
  Nb  Nb13  1  0.41  0.97  0.35  1.0
  Nb  Nb14  1  0.59  0.97  0.35  1.0
  Nb  Nb15  1  0.0  0.52  0.35  1.0

data_TiNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   17.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2
_chemical_formula_sum   'Ti8 Nb16'
_cell_volume   448.39
_cell_formula_units_Z   8
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
  Ti  Ti0  1  0.0  0.0  0.06  1.0
  Ti  Ti1  1  0.0  0.0  0.33  1.0
  Ti  Ti2  1  0.0  0.0  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.75  1.0
  Ti  Ti4  1  0.0  0.15  0.42  1.0
  Ti  Ti5  1  0.0  0.15  0.66  1.0
  Ti  Ti6  1  0.73  0.58  0.73  1.0
  Ti  Ti7  1  0.73  0.58  0.96  1.0
  Nb  Nb8  1  0.0  0.15  0.18  1.0
  Nb  Nb9  1  0.0  0.15  0.51  1.0
  Nb  Nb10  1  0.0  0.52  0.35  1.0
  Nb  Nb11  1  0.14  0.76  0.04  1.0
  Nb  Nb12  1  0.32  0.76  0.04  1.0
  Nb  Nb13  1  0.36  0.36  0.0  1.0
  Nb  Nb14  1  0.36  0.36  0.69  1.0
  Nb  Nb15  1  0.41  0.97  0.35  1.0
  Nb  Nb16  1  0.59  0.97  0.35  1.0
  Nb  Nb17  1  0.64  0.36  0.0  1.0
  Nb  Nb18  1  0.64  0.36  0.69  1.0
  Nb  Nb19  1  0.73  0.0  -0.0  1.0
  Nb  Nb20  1  0.73  0.0  0.69  1.0
  Nb  Nb21  1  0.73  0.21  0.04  1.0
  Nb  Nb22  1  0.73  0.58  0.2  1.0
  Nb  Nb23  1  0.73  0.58  0.88  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb