data_[K1Ni1I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4110]
_cell_length_b [8.0846]
_cell_length_c [8.1929]
_cell_angle_alpha [99.9209]
_cell_angle_beta [108.9609]
_cell_angle_gamma [101.6245]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNi(IBr3)2]
_chemical_formula_sum '[K1 Ni1 I2 Br6]'
_cell_volume [439.4885]
_cell_formula_units_Z [1]
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  1  0.6565  0.1598  0.4299  1.0
  Ni  Ni1  1  0.0277  0.0559  0.0533  1.0
  I  I2  1  0.2154  0.2334  0.6343  1.0
  I  I3  1  0.7834  0.7291  0.3633  1.0
  Br  Br4  1  0.1561  0.3207  0.3162  1.0
  Br  Br5  1  0.2124  0.8799  0.1932  1.0
  Br  Br6  1  0.2915  0.1249  0.9428  1.0
  Br  Br7  1  0.7344  0.9013  0.0844  1.0
  Br  Br8  1  0.7952  0.5831  0.6298  1.0
  Br  Br9  1  0.8250  0.1974  0.8752  1.0
]