data_[Y8Al12Si16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.8299]
_cell_length_b [14.6018]
_cell_length_c [7.7390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Y2Al3Si4]
_chemical_formula_sum '[Y8 Al12 Si16]'
_cell_volume [658.7982]
_cell_formula_units_Z [4]
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  8  0.0000  0.1132  0.5828  1.0
  Al  Al1  8  0.2500  0.2169  0.2500  1.0
  Al  Al2  4  0.0000  0.0000  0.0000  1.0
  Si  Si3  8  0.0000  0.1856  0.9504  1.0
  Si  Si4  8  0.2500  0.0470  0.2500  1.0
]