data_[K3Tl9Cu12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [15.1988]
_cell_length_b [15.1988]
_cell_length_c [11.3545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KTl3(CuBr3)4]
_chemical_formula_sum '[K3 Tl9 Cu12 Br36]'
_cell_volume [2271.5380]
_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  0.0000  1
  Tl  Tl1  9  0.0000  0.5492  0.0000  1
  Cu  Cu2  9  0.0000  0.4402  0.5000  1
  Cu  Cu3  3  0.0000  0.0000  0.5000  1
  Br  Br4  18  0.0273  0.1965  0.1903  1
  Br  Br5  9  0.0000  0.5956  0.5000  1
  Br  Br6  9  0.0000  0.8471  0.5000  1
]