data_[Y12P4S24]
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 [Cmc2_1]
_cell_length_a [10.5117]
_cell_length_b [12.9996]
_cell_length_c [7.0195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3PS6]
_chemical_formula_sum '[Y12 P4 S24]'
_cell_volume [959.1963]
_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  0.1872  0.1017  0.9720  1.0
  Y  Y1  4  0.0000  0.3987  0.9075  1.0
  P  P2  4  0.0000  0.1844  0.5600  1.0
  S  S3  8  0.1600  0.2586  0.6908  1.0
  S  S4  8  0.1631  0.4780  0.1895  1.0
  S  S5  4  0.0000  0.0333  0.7037  1.0
  S  S6  4  0.0000  0.2192  0.1097  1.0
]