data_[Ti3Nb1]
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 [Pmm2]
_cell_length_a [2.8225]
_cell_length_b [4.7272]
_cell_length_c [5.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ti3Nb]
_chemical_formula_sum '[Ti3 Nb1]'
_cell_volume [70.1757]
_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  0.0000  0.5000  0.3099  1
  Ti  Ti1  1  0.5000  0.0000  0.5235  1
  Ti  Ti2  1  0.5000  0.5000  0.7972  1
  Nb  Nb3  1  0.0000  0.0000  0.0360  1
]