data_[K18Te3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.8734]
_cell_length_b [13.8734]
_cell_length_c [14.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K6TeBr12]
_chemical_formula_sum '[K18 Te3 Br36]'
_cell_volume [2338.2046]
_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  18  0.0628  0.5955  0.3085  1.0
  Te  Te1  3  0.0000  0.0000  0.0000  1.0
  Br  Br2  18  0.0586  0.8737  0.8892  1.0
  Br  Br3  18  0.0657  0.8186  0.4031  1.0
]