data_[Tm4C4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  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 [7.2203]
_cell_length_b [3.8579]
_cell_length_c [11.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmCI]
_chemical_formula_sum '[Tm4 C4 I4]'
_cell_volume [311.8612]
_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
[
  Tm  Tm0  4  0.1449  0.0000  0.1193  1.0
  C  C1  4  0.0786  0.5000  0.9716  1.0
  I  I2  4  0.1773  0.0000  0.6943  1.0
]