data_[Tb12Ni4C2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ni  1.9100  1.3500  0.7400
  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 [6.8642]
_cell_length_b [11.9067]
_cell_length_c [8.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6Ni2CI3]
_chemical_formula_sum '[Tb12 Ni4 C2 I6]'
_cell_volume [627.4301]
_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  0.2151  0.8434  0.1749  1.0
  Tb  Tb1  4  0.2446  0.5000  0.1766  1.0
  Ni  Ni2  4  0.0000  0.3332  0.0000  1.0
  C  C3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1662  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]