data_[Tm4H4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.2660]
_cell_length_b [7.9309]
_cell_length_c [14.1479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TmHI3]
_chemical_formula_sum '[Tm4 H4 I12]'
_cell_volume [881.2800]
_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  0.0003  0.2505  0.0862  1.0
  H  H1  4  0.0365  0.2233  0.7739  1.0
  I  I2  4  0.2330  0.0505  0.0068  1.0
  I  I3  4  0.2339  0.4493  0.5777  1.0
  I  I4  4  0.2491  0.2512  0.2954  1.0
]