data_[Y8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6930]
_cell_length_b [3.8870]
_cell_length_c [10.5123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2S3]
_chemical_formula_sum '[Y8 S12]'
_cell_volume [436.9276]
_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  4  0.0077  0.7500  0.6875  1.0
  Y  Y1  4  0.1919  0.7500  0.0049  1.0
  S  S2  4  0.0452  0.2500  0.8734  1.0
  S  S3  4  0.1195  0.7500  0.4458  1.0
  S  S4  4  0.2291  0.2500  0.1966  1.0
]