data_[Y8C4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1401]
_cell_length_b [4.0243]
_cell_length_c [11.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2CI3]
_chemical_formula_sum '[Y8 C4 I12]'
_cell_volume [837.5005]
_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  0.0636  0.0000  0.6908  1.0
  Y  Y1  4  0.1080  0.5000  0.4439  1.0
  C  C2  4  0.0175  0.5000  0.5622  1.0
  I  I3  4  0.0781  0.0000  0.2284  1.0
  I  I4  4  0.1327  0.5000  0.8969  1.0
  I  I5  4  0.2120  0.0000  0.6274  1.0
]