data_[Ti6Nb2Sb2]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9383]
_cell_length_b [5.7270]
_cell_length_c [6.9602]
_cell_angle_alpha [79.3577]
_cell_angle_beta [70.4377]
_cell_angle_gamma [82.4542]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3NbSb]
_chemical_formula_sum '[Ti6 Nb2 Sb2]'
_cell_volume [181.7763]
_cell_formula_units_Z [2]
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  0.0563  0.8945  0.3110  1.0
  Ti  Ti1  2  0.1165  0.4031  0.2990  1.0
  Ti  Ti2  2  0.3581  0.2080  0.8872  1.0
  Nb  Nb3  1  0.5000  0.0000  0.5000  1.0
  Nb  Nb4  1  0.5000  0.5000  0.5000  1.0
  Sb  Sb5  2  0.2590  0.7230  0.8988  1.0
]