data_[Ti26In6]
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 [Amm2]
_cell_length_a [7.8451]
_cell_length_b [8.6111]
_cell_length_c [8.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti13In3]
_chemical_formula_sum '[Ti26 In6]'
_cell_volume [576.5860]
_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  0.2505  0.2389  0.2513  1
  Ti  Ti1  4  0.0000  0.2369  0.5014  1
  Ti  Ti2  4  0.2560  0.0000  0.4946  1
  Ti  Ti3  4  0.5000  0.2416  0.5004  1
  Ti  Ti4  2  0.0000  0.0000  0.2583  1
  Ti  Ti5  2  0.5000  0.0000  0.2614  1
  Ti  Ti6  2  0.5000  0.0000  0.7368  1
  In  In7  4  0.2544  0.0000  0.9996  1
  In  In8  2  0.0000  0.0000  0.7464  1
]