data_[Tb4Sc2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8838]
_cell_length_b [11.9112]
_cell_length_c [7.8448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Sc(TlS2)3]
_chemical_formula_sum '[Tb4 Sc2 Tl6 S12]'
_cell_volume [615.1631]
_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
[
  Tb  Tb0  4  0.0000  0.3334  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1689  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2243  0.1595  0.1940  1
  S  S5  4  0.2461  0.5000  0.1976  1
]