data_[Tm6Sc3In3S18]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6979]
_cell_length_b [6.6979]
_cell_length_c [17.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tm2ScInS6]
_chemical_formula_sum '[Tm6 Sc3 In3 S18]'
_cell_volume [698.9359]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4807  1.0
  Tm  Tm1  3  0.0000  0.0000  0.9863  1.0
  Sc  Sc2  3  0.0000  0.0000  0.6810  1.0
  In  In3  3  0.0000  0.0000  0.1868  1.0
  S  S4  9  0.0350  0.3495  0.7504  1.0
  S  S5  9  0.0369  0.6734  0.2508  1.0
]