data_[Ti6In8]
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 [P4/mbm]
_cell_length_a [9.9940]
_cell_length_b [9.9940]
_cell_length_c [2.9886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti3In4]
_chemical_formula_sum '[Ti6 In8]'
_cell_volume [298.5079]
_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  4  0.1763  0.6763  0.5000  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0000  1.0
  In  In2  8  0.0588  0.2120  0.0000  1.0
]