data_[Tb12H2C4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  H  2.2000  0.2500  0.0000
  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 [6.5916]
_cell_length_b [11.3892]
_cell_length_c [7.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6HC2I3]
_chemical_formula_sum '[Tb12 H2 C4 I6]'
_cell_volume [558.9699]
_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
[
  Tb  Tb0  8  0.2318  0.1746  0.1725  1
  Tb  Tb1  4  0.2069  0.5000  0.1744  1
  H  H2  2  0.0000  0.0000  0.0000  1
  C  C3  4  0.0000  0.3341  0.0000  1
  I  I4  4  0.0000  0.1667  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]