data_[Ti10In8]
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 [I4/mmm]
_cell_length_a [10.2297]
_cell_length_b [10.2297]
_cell_length_c [3.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti5In4]
_chemical_formula_sum '[Ti10 In8]'
_cell_volume [348.5432]
_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  0.3443  0.0000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  In  In2  8  0.1662  0.1662  0.5000  1.0
]