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 [P6_3/m]
_cell_length_a [9.7021]
_cell_length_b [9.7021]
_cell_length_c [2.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [TiNb]
_chemical_formula_sum '[Ti6 Nb6]'
_cell_volume [228.4675]
_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  6  0.0599  0.2820  0.7500  1
  Nb  Nb1  6  0.1440  0.6217  0.7500  1
]