data_[Tm2Sc6S12]
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 [P2_1/m]
_cell_length_a [10.6096]
_cell_length_b [3.7460]
_cell_length_c [10.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm(ScS2)3]
_chemical_formula_sum '[Tm2 Sc6 S12]'
_cell_volume [404.2386]
_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  0.0472  0.7500  0.6961  1.0
  Sc  Sc1  2  0.1603  0.7500  0.0864  1.0
  Sc  Sc2  2  0.3173  0.2500  0.5002  1.0
  Sc  Sc3  2  0.4384  0.7500  0.8345  1.0
  S  S4  2  0.0805  0.2500  0.9063  1.0
  S  S5  2  0.1151  0.7500  0.4652  1.0
  S  S6  2  0.1983  0.2500  0.2499  1.0
  S  S7  2  0.2623  0.2500  0.7284  1.0
  S  S8  2  0.3937  0.7500  0.0603  1.0
  S  S9  2  0.4751  0.7500  0.6134  1.0
]