data_[Tm2Sc8S10]
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 [Immm]
_cell_length_a [3.7244]
_cell_length_b [5.2634]
_cell_length_c [18.6357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TmSc4S5]
_chemical_formula_sum '[Tm2 Sc8 S10]'
_cell_volume [365.3188]
_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  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.0000  0.2020  1
  Sc  Sc2  4  0.0000  0.0000  0.3990  1
  S  S3  4  0.0000  0.5000  0.1996  1
  S  S4  4  0.0000  0.5000  0.3960  1
  S  S5  2  0.0000  0.5000  0.0000  1
]