data_[Er8C4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  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 [19.5708]
_cell_length_b [3.9894]
_cell_length_c [11.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2CI3]
_chemical_formula_sum '[Er8 C4 I12]'
_cell_volume [831.6451]
_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
[
  Er  Er0  4  0.0645  0.0000  0.6932  1
  Er  Er1  4  0.1009  0.5000  0.4421  1
  C  C2  4  0.0170  0.5000  0.5657  1
  I  I3  4  0.0757  0.0000  0.2274  1
  I  I4  4  0.1311  0.5000  0.9052  1
  I  I5  4  0.2045  0.0000  0.6257  1
]