data_[Tm4Hf2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  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 [6.6277]
_cell_length_b [11.4847]
_cell_length_c [8.4626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Hf(TlS2)3]
_chemical_formula_sum '[Tm4 Hf2 Tl6 S12]'
_cell_volume [620.2678]
_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  0.0000  0.3332  0.0000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1644  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2207  0.8412  0.1799  1.0
  S  S5  4  0.2442  0.5000  0.1800  1.0
]