data_TiNb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   18.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb5
_chemical_formula_sum   'Ti1 Nb5'
_cell_volume   109.24
_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
  Ti  Ti5  1  0.0  0.0  0.99  1.0
  Nb  Nb0  1  0.45  0.0  0.48  1.0
  Nb  Nb1  1  0.45  0.0  0.96  1.0
  Nb  Nb2  1  0.45  0.0  0.42  1.0
  Nb  Nb3  1  0.0  0.0  0.42  1.0
  Nb  Nb4  1  0.0  0.0  0.92  1.0

data_TiNb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.89
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb5
_chemical_formula_sum   'Ti1 Nb5'
_cell_volume   109.24
_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
  Ti  Ti0  1  0.01  0.0  0.01  1.0
  Nb  Nb1  1  0.04  0.45  0.04  1.0
  Nb  Nb2  1  0.08  0.0  0.08  1.0
  Nb  Nb3  1  0.52  0.45  0.52  1.0
  Nb  Nb4  1  0.58  0.0  0.58  1.0
  Nb  Nb5  1  0.58  0.45  0.58  1.0

Ti Nb Nb Nb Nb Nb