data_[Ti4In8]
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 [C2/m]
_cell_length_a [11.0180]
_cell_length_b [3.0924]
_cell_length_c [8.6124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiIn2]
_chemical_formula_sum '[Ti4 In8]'
_cell_volume [261.8959]
_cell_formula_units_Z [4]
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  0.1867  0.5000  0.5761  1
  In  In1  4  0.0149  0.0000  0.7171  1
  In  In2  4  0.1557  0.5000  0.1000  1
]