data_[Ti18Nb8In22]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [14.2674]
_cell_length_b [21.6867]
_cell_length_c [3.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti9Nb4In11]
_chemical_formula_sum '[Ti18 Nb8 In22]'
_cell_volume [931.0341]
_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  8  0.1031  0.2867  0.5000  1
  Ti  Ti1  8  0.1034  0.0956  0.5000  1
  Ti  Ti2  2  0.0000  0.5000  0.5000  1
  Nb  Nb3  8  0.1734  0.4179  0.5000  1
  In  In4  8  0.2212  0.1837  0.0000  1
  In  In5  4  0.0000  0.1911  0.0000  1
  In  In6  4  0.0000  0.3825  0.0000  1
  In  In7  4  0.2059  0.0000  0.0000  1
  In  In8  2  0.0000  0.0000  0.0000  1
]