data_[Y12C4S2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7146]
_cell_length_b [11.6302]
_cell_length_c [7.7723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6C2SI3]
_chemical_formula_sum '[Y12 C4 S2 I6]'
_cell_volume [581.2150]
_cell_formula_units_Z [2]
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  0.2342  0.8225  0.1699  1.0
  Y  Y1  4  0.2019  0.5000  0.1700  1.0
  C  C2  4  0.0000  0.3333  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1646  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]