data_[Tb3Tm3Sc6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  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 [R3]
_cell_length_a [6.6846]
_cell_length_b [6.6846]
_cell_length_c [17.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TbTm(ScS3)2]
_chemical_formula_sum '[Tb3 Tm3 Sc6 S18]'
_cell_volume [692.4253]
_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
[
  Tb  Tb0  3  0.0000  0.0000  0.3120  1.0
  Tm  Tm1  3  0.0000  0.0000  0.8148  1.0
  Sc  Sc2  3  0.0000  0.0000  0.0131  1.0
  Sc  Sc3  3  0.0000  0.0000  0.5117  1.0
  S  S4  9  0.0395  0.6892  0.0853  1.0
  S  S5  9  0.0483  0.3512  0.5848  1.0
]