data_[K4Ni2I12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2757]
_cell_length_b [7.8649]
_cell_length_c [8.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2NiI6]
_chemical_formula_sum '[K4 Ni2 I12]'
_cell_volume [683.0503]
_cell_formula_units_Z [2]
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  4  0.2487  0.0000  0.7407  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.0291  0.2372  0.8003  1.0
  I  I3  4  0.2442  0.0000  0.2919  1.0
]