data_[Tm8Sc6S16]
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 [C2/m]
_cell_length_a [10.6670]
_cell_length_b [10.6744]
_cell_length_c [7.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm4Sc3S8]
_chemical_formula_sum '[Tm8 Sc6 S16]'
_cell_volume [607.6754]
_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  4  0.2500  0.2500  0.0000  1
  Tm  Tm1  2  0.0000  0.0000  0.0000  1
  Tm  Tm2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  4  0.2500  0.2500  0.5000  1
  Sc  Sc4  2  0.0000  0.0000  0.5000  1
  S  S5  4  0.0000  0.2468  0.5000  1
  S  S6  4  0.0000  0.2532  0.0000  1
  S  S7  4  0.2499  0.5000  0.0065  1
  S  S8  4  0.2500  0.0000  0.5065  1
]