data_[K12Zr6Tl6Br36]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7322]
_cell_length_b [7.7322]
_cell_length_c [48.8612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2ZrTlBr6]
_chemical_formula_sum '[K12 Zr6 Tl6 Br36]'
_cell_volume [2529.8536]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1470  1.0
  K  K1  6  0.0000  0.0000  0.3140  1.0
  Zr  Zr2  3  -0.0000  -0.0000  0.5000  1.0
  Zr  Zr3  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  6  0.0000  0.0000  0.4166  1.0
  Br  Br5  18  0.0043  0.5022  0.1338  1.0
  Br  Br6  18  0.0048  0.5024  0.6990  1.0
]