data_[Ti16Al2Sn4]
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 [C2/m]
_cell_length_a [14.7828]
_cell_length_b [4.0852]
_cell_length_c [6.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8AlSn2]
_chemical_formula_sum '[Ti16 Al2 Sn4]'
_cell_volume [393.3705]
_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  0.0436  0.0000  0.7561  1.0
  Ti  Ti1  4  0.0836  0.5000  0.4416  1.0
  Ti  Ti2  4  0.1344  0.0000  0.1830  1.0
  Ti  Ti3  4  0.1775  0.5000  0.9191  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn5  4  0.2174  0.0000  0.6494  1.0
]