data_[Ti22In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7896]
_cell_length_b [8.5692]
_cell_length_c [12.5613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti11In3]
_chemical_formula_sum '[Ti22 In6]'
_cell_volume [515.5467]
_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  0.0000  0.1617  0.2213  1
  Ti  Ti1  8  0.0000  0.3262  0.3984  1
  Ti  Ti2  4  0.0000  0.5000  0.1997  1
  Ti  Ti3  2  0.0000  0.0000  0.5000  1
  In  In4  4  0.0000  0.3223  0.0000  1
  In  In5  2  0.0000  0.0000  0.0000  1
]