data_[Y6Ti4Al18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3453]
_cell_length_b [9.6236]
_cell_length_c [13.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y3Ti2Al9]
_chemical_formula_sum '[Y6 Ti4 Al18]'
_cell_volume [553.6478]
_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
[
  Y  Y0  4  0.0000  0.0000  0.2968  1
  Y  Y1  2  0.0000  0.0000  0.0000  1
  Ti  Ti2  4  0.0000  0.1736  0.5000  1
  Al  Al3  8  0.0000  0.2836  0.1341  1
  Al  Al4  8  0.0000  0.3613  0.3436  1
  Al  Al5  2  0.0000  0.5000  0.0000  1
]