data_[K1Pd1I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3282]
_cell_length_b [8.3742]
_cell_length_c [8.4432]
_cell_angle_alpha [106.0576]
_cell_angle_beta [102.3559]
_cell_angle_gamma [118.8545]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KPd(IBr3)2]
_chemical_formula_sum '[K1 Pd1 I2 Br6]'
_cell_volume [451.4165]
_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  0.9370  0.0574  0.4983  1.0
  Pd  Pd1  1  0.9536  0.0066  0.9885  1.0
  I  I2  1  0.4407  0.8813  0.1360  1.0
  I  I3  1  0.7732  0.3636  0.7532  1.0
  Br  Br4  1  0.0266  0.3002  0.2463  1.0
  Br  Br5  1  0.2261  0.2447  0.9239  1.0
  Br  Br6  1  0.2300  0.0125  0.2447  1.0
  Br  Br7  1  0.6560  0.0010  0.7472  1.0
  Br  Br8  1  0.6714  0.7466  0.0417  1.0
  Br  Br9  1  0.9000  0.7230  0.7228  1.0
]