data_[Y12C4I14]
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 [21.8611]
_cell_length_b [3.9369]
_cell_length_c [13.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6C2I7]
_chemical_formula_sum '[Y12 C4 I14]'
_cell_volume [956.0718]
_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  4  0.1362  0.0000  0.5523  1.0
  Y  Y1  4  0.1925  0.5000  0.3774  1.0
  Y  Y2  4  0.2397  0.0000  0.1999  1.0
  C  C3  4  0.2182  0.5000  0.5918  1.0
  I  I4  4  0.0600  0.0000  0.2824  1.0
  I  I5  4  0.1159  0.5000  0.0797  1.0
  I  I6  4  0.1575  0.0000  0.8145  1.0
  I  I7  2  0.0000  0.5000  0.5000  1.0
]