data_[Y21S3I36]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.6217]
_cell_length_b [15.6217]
_cell_length_c [10.3481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y7SI12]
_chemical_formula_sum '[Y21 S3 I36]'
_cell_volume [2186.9972]
_cell_formula_units_Z [3]
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  18  0.0430  0.8890  0.8542  1
  Y  Y1  3  0.0000  0.0000  0.5000  1
  S  S2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0241  0.4383  0.6636  1
  I  I4  18  0.0520  0.8676  0.3362  1
]