data_[Ti12Al3Sn1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [5.1400]
_cell_length_b [5.1410]
_cell_length_c [10.2927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ti12Al3Sn]
_chemical_formula_sum '[Ti12 Al3 Sn1]'
_cell_volume [271.9841]
_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  0.2522  0.2454  1
  Ti  Ti1  2  0.2492  0.5000  0.0000  1
  Ti  Ti2  2  0.2561  0.5000  0.5000  1
  Ti  Ti3  2  0.5000  0.0000  0.1231  1
  Ti  Ti4  2  0.5000  0.0000  0.3705  1
  Al  Al5  2  0.5000  0.5000  0.2507  1
  Al  Al6  1  0.0000  0.0000  0.0000  1
  Sn  Sn7  1  0.0000  0.0000  0.5000  1
]