data_[K6Zr9Tl3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.7052]
_cell_length_b [7.7052]
_cell_length_c [23.7549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K2Zr3TlS8]
_chemical_formula_sum '[K6 Zr9 Tl3 S24]'
_cell_volume [1221.3939]
_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
[
  K  K0  3  0.0000  0.0000  0.5144  1.0
  K  K1  3  0.0000  0.0000  0.8625  1.0
  Zr  Zr2  9  0.0025  0.5013  0.0070  1.0
  Tl  Tl3  3  0.0000  0.0000  0.0287  1.0
  S  S4  9  0.0135  0.5067  0.2837  1.0
  S  S5  9  0.1870  0.3740  0.0721  1.0
  S  S6  3  0.0000  0.0000  0.2799  1.0
  S  S7  3  0.0000  0.0000  0.7333  1.0
]