data_[Tm2S4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8658]
_cell_length_b [7.8775]
_cell_length_c [8.2733]
_cell_angle_alpha [67.1164]
_cell_angle_beta [67.6279]
_cell_angle_gamma [60.3810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm(SI)2]
_chemical_formula_sum '[Tm2 S4 I4]'
_cell_volume [399.0541]
_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
[
  Tm  Tm0  2  0.1641  0.1625  0.0000  1.0
  S  S1  2  0.0793  0.0462  0.7687  1.0
  S  S2  2  0.2240  0.8063  0.9440  1.0
  I  I3  2  0.0066  0.5819  0.7382  1.0
  I  I4  2  0.4396  0.8649  0.2630  1.0
]