data_[Cs3Hf9Tl6S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [R3m]
_cell_length_a [7.4959]
_cell_length_b [7.4959]
_cell_length_c [26.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsHf3(TlS4)2]
_chemical_formula_sum '[Cs3 Hf9 Tl6 S24]'
_cell_volume [1284.4611]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.1422  1.0
  Hf  Hf1  9  0.0037  0.5018  0.9969  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5346  1.0
  Tl  Tl3  3  0.0000  0.0000  0.8746  1.0
  S  S4  9  0.0111  0.5055  0.2758  1.0
  S  S5  9  0.1791  0.3583  0.0495  1.0
  S  S6  3  0.0000  0.0000  0.2738  1.0
  S  S7  3  0.0000  0.0000  0.7157  1.0
]