data_[Ti12In2Sb2]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7610]
_cell_length_b [5.9673]
_cell_length_c [10.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6InSb]
_chemical_formula_sum '[Ti12 In2 Sb2]'
_cell_volume [286.4750]
_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  0.0000  0.2467  0.8358  1
  Ti  Ti1  4  0.5000  0.2497  0.1630  1
  Ti  Ti2  2  0.0000  0.0000  0.5946  1
  Ti  Ti3  2  0.5000  0.0000  0.9075  1
  In  In4  2  0.5000  0.0000  0.4160  1
  Sb  Sb5  2  0.0000  0.0000  0.0841  1
]