data_[Ti4Al6Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1726]
_cell_length_b [3.7885]
_cell_length_c [6.1905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Al3Si2]
_chemical_formula_sum '[Ti4 Al6 Si4]'
_cell_volume [214.1908]
_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  0.1060  0.5000  0.3090  1
  Al  Al1  4  0.1996  0.5000  0.8586  1
  Al  Al2  2  0.0000  0.0000  0.0000  1
  Si  Si3  4  0.1063  0.0000  0.6206  1
]