data_[Ti8In8]
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 [P2_12_12_1]
_cell_length_a [5.2850]
_cell_length_b [5.9818]
_cell_length_c [10.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TiIn]
_chemical_formula_sum '[Ti8 In8]'
_cell_volume [316.9431]
_cell_formula_units_Z [8]
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  0.0181  0.1229  0.7421  1.0
  Ti  Ti1  4  0.1782  0.3562  0.0165  1.0
  In  In2  4  0.0274  0.6054  0.2659  1.0
  In  In3  4  0.1800  0.8760  0.9827  1.0
]