data_[Ce8Tm22S44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [38.9606]
_cell_length_b [3.9185]
_cell_length_c [11.2664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce4(TmS2)11]
_chemical_formula_sum '[Ce8 Tm22 S44]'
_cell_volume [1719.4621]
_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
[
  Ce  Ce0  4  0.1048  0.0000  0.0123  1
  Ce  Ce1  4  0.1330  0.5000  0.6513  1
  Tm  Tm2  4  0.0386  0.5000  0.7310  1
  Tm  Tm3  4  0.0698  0.0000  0.3602  1
  Tm  Tm4  4  0.1578  0.5000  0.3013  1
  Tm  Tm5  4  0.2023  0.0000  0.9411  1
  Tm  Tm6  4  0.2363  0.5000  0.6485  1
  Tm  Tm7  2  0.0000  0.0000  0.0000  1
  S  S8  4  0.0077  0.0000  0.2402  1
  S  S9  4  0.0468  0.5000  0.9709  1
  S  S10  4  0.0551  0.5000  0.5063  1
  S  S11  4  0.0879  0.0000  0.7530  1
  S  S12  4  0.0934  0.5000  0.2114  1
  S  S13  4  0.1347  0.0000  0.4528  1
  S  S14  4  0.1499  0.5000  0.9086  1
  S  S15  4  0.1690  0.0000  0.1507  1
  S  S16  4  0.1891  0.0000  0.6907  1
  S  S17  4  0.2199  0.5000  0.4101  1
  S  S18  4  0.2451  0.5000  0.8809  1
]