data_[Tm21Ge3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5509]
_cell_length_b [15.5509]
_cell_length_c [10.2908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tm7GeI12]
_chemical_formula_sum '[Tm21 Ge3 I36]'
_cell_volume [2155.2056]
_cell_formula_units_Z [3]
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  18  0.0457  0.8842  0.8517  1
  Tm  Tm1  3  0.0000  0.0000  0.5000  1
  Ge  Ge2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0220  0.4361  0.6638  1
  I  I4  18  0.0513  0.8697  0.3364  1
]