data_[Ti3Nb1O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7281]
_cell_length_b [2.9861]
_cell_length_c [9.4589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti3NbO8]
_chemical_formula_sum '[Ti3 Nb1 O8]'
_cell_volume [133.5375]
_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  2  0.4969  0.5000  0.7594  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  1  0.0000  0.0000  0.5000  1.0
  O  O3  2  0.1925  0.5000  0.9041  1.0
  O  O4  2  0.2117  0.5000  0.3941  1.0
  O  O5  2  0.3012  0.0000  0.6556  1.0
  O  O6  2  0.3089  0.0000  0.1495  1.0
]