data_[K6In6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0222]
_cell_length_b [8.0222]
_cell_length_c [20.5031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KInBr3]
_chemical_formula_sum '[K6 In6 Br18]'
_cell_volume [1142.7070]
_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  3  0.0000  0.0000  0.2870  1.0
  K  K1  3  0.0000  0.0000  0.7957  1.0
  In  In2  3  0.0000  0.0000  0.0065  1.0
  In  In3  3  0.0000  0.0000  0.4991  1.0
  Br  Br4  9  0.0256  0.6106  0.2391  1.0
  Br  Br5  9  0.0834  0.3720  0.0838  1.0
]