data_[Ti12Sn3Sb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [5.2272]
_cell_length_b [5.2285]
_cell_length_c [10.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ti12Sn3Sb]
_chemical_formula_sum '[Ti12 Sn3 Sb1]'
_cell_volume [286.0587]
_cell_formula_units_Z [1]
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  0.2497  0.2512  1
  Ti  Ti1  2  0.2504  0.5000  0.0000  1
  Ti  Ti2  2  0.2508  0.5000  0.5000  1
  Ti  Ti3  2  0.5000  0.0000  0.1237  1
  Ti  Ti4  2  0.5000  0.0000  0.3734  1
  Sn  Sn5  2  0.5000  0.5000  0.2503  1
  Sn  Sn6  1  0.0000  0.0000  0.0000  1
  Sb  Sb7  1  0.0000  0.0000  0.5000  1
]