data_[Y16P16S64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.7524]
_cell_length_b [10.7524]
_cell_length_c [19.0454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [YPS4]
_chemical_formula_sum '[Y16 P16 S64]'
_cell_volume [2201.9236]
_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  8  0.0000  0.0000  0.0000  1
  Y  Y1  8  0.0000  0.0000  0.2500  1
  P  P2  16  0.0378  0.2500  0.3750  1
  S  S3  32  0.0661  0.2462  0.9648  1
  S  S4  32  0.0874  0.1370  0.1279  1
]