data_[Ba4Hf2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [7.5600]
_cell_length_b [13.2889]
_cell_length_c [7.4691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Hf(TlS2)3]
_chemical_formula_sum '[Ba4 Hf2 Tl6 S12]'
_cell_volume [700.8122]
_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
[
  Ba  Ba0  4  0.0000  0.3326  0.0000  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1567  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2133  0.1365  0.2122  1
  S  S5  4  0.2071  0.0000  0.7829  1
]