data_[Y16Si16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.8631]
_cell_length_b [9.2620]
_cell_length_c [11.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [YSi]
_chemical_formula_sum '[Y16 Si16]'
_cell_volume [747.5536]
_cell_formula_units_Z [16]
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  16  0.0000  0.2103  0.5000  1
  Si  Si1  16  0.0743  0.2500  0.2500  1
]