data_[Gd6C2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7836]
_cell_length_b [3.9516]
_cell_length_c [11.8935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Gd3CI3]
_chemical_formula_sum '[Gd6 C2 I6]'
_cell_volume [412.5047]
_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
[
  Gd  Gd0  2  0.0820  0.7500  0.4001  1.0
  Gd  Gd1  2  0.1149  0.7500  0.8196  1.0
  Gd  Gd2  2  0.2971  0.2500  0.6167  1.0
  C  C3  2  0.1202  0.7500  0.6166  1.0
  I  I4  2  0.1456  0.7500  0.1235  1.0
  I  I5  2  0.3806  0.2500  0.8757  1.0
  I  I6  2  0.3831  0.2500  0.3645  1.0
]