data_[Y12Si4S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.7043]
_cell_length_b [13.2164]
_cell_length_c [6.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3SiS6]
_chemical_formula_sum '[Y12 Si4 S24]'
_cell_volume [912.8394]
_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  0.1811  0.0947  0.0168  1.0
  Y  Y1  4  0.0000  0.4070  0.1111  1.0
  Si  Si2  4  0.0000  0.2017  0.4689  1.0
  S  S3  8  0.1603  0.2646  0.3101  1.0
  S  S4  8  0.1619  0.4653  0.8133  1.0
  S  S5  4  0.0000  0.0458  0.3519  1.0
  S  S6  4  0.0000  0.2111  0.8024  1.0
]