data_[K6Nb2I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2073]
_cell_length_b [9.3608]
_cell_length_c [6.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Nb(IBr3)2]
_chemical_formula_sum '[K6 Nb2 I4 Br12]'
_cell_volume [997.2151]
_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  0.2500  0.2500  0.5000  1
  K  K1  2  0.0000  0.5000  0.0000  1
  Nb  Nb2  2  0.0000  0.0000  0.5000  1
  I  I3  4  0.1929  0.5000  0.1203  1
  Br  Br4  8  0.0647  0.1934  0.7334  1
  Br  Br5  4  0.1176  0.0000  0.2566  1
]