data_[Ti6Nb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.7894]
_cell_length_b [13.3881]
_cell_length_c [3.2752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiNb]
_chemical_formula_sum '[Ti6 Nb6]'
_cell_volume [210.0065]
_cell_formula_units_Z [6]
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  4  0.0000  0.3337  0.9607  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0798  1.0
  Nb  Nb2  4  0.0000  0.1673  0.5378  1.0
  Nb  Nb3  2  0.0000  0.5000  0.4232  1.0
]