data_[Tm18Sc6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.1746]
_cell_length_b [11.1746]
_cell_length_c [13.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tm3ScS6]
_chemical_formula_sum '[Tm18 Sc6 S36]'
_cell_volume [1436.1457]
_cell_formula_units_Z [6]
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  0.0513  0.2714  0.7008  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0202  0.2068  0.8975  1.0
  S  S4  18  0.0314  0.1921  0.3800  1.0
]