data_[K4Nb6Br18]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3183]
_cell_length_b [10.4202]
_cell_length_c [10.4202]
_cell_angle_alpha [117.6034]
_cell_angle_beta [102.4647]
_cell_angle_gamma [102.4647]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2(NbBr3)3]
_chemical_formula_sum '[K4 Nb6 Br18]'
_cell_volume [902.5422]
_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  1  0.1711  0.7272  0.0481  1
  K  K1  1  0.1725  0.0550  0.7319  1
  K  K2  1  0.8286  0.9459  0.2715  1
  K  K3  1  0.8336  0.2706  0.9449  1
  Nb  Nb4  1  0.3649  0.2829  0.4514  1
  Nb  Nb5  1  0.3688  0.4542  0.2923  1
  Nb  Nb6  1  0.3743  0.6097  0.6119  1
  Nb  Nb7  1  0.6208  0.3880  0.3837  1
  Nb  Nb8  1  0.6295  0.7109  0.5402  1
  Nb  Nb9  1  0.6343  0.5485  0.7170  1
  Br  Br10  1  0.1712  0.1815  0.1858  1
  Br  Br11  1  0.1761  0.3889  0.9947  1
  Br  Br12  1  0.1844  0.0004  0.3924  1
  Br  Br13  1  0.1865  0.3764  0.5850  1
  Br  Br14  1  0.1872  0.5897  0.3810  1
  Br  Br15  1  0.2156  0.7740  0.7694  1
  Br  Br16  1  0.4903  0.1031  0.3051  1
  Br  Br17  1  0.4907  0.3116  0.1023  1
  Br  Br18  1  0.4948  0.2933  0.7043  1
  Br  Br19  1  0.5007  0.7054  0.2904  1
  Br  Br20  1  0.5085  0.8985  0.6949  1
  Br  Br21  1  0.5144  0.6951  0.9059  1
  Br  Br22  1  0.7906  0.2269  0.2269  1
  Br  Br23  1  0.8095  0.6154  0.4096  1
  Br  Br24  1  0.8145  0.4207  0.6208  1
  Br  Br25  1  0.8236  0.0048  0.6116  1
  Br  Br26  1  0.8238  0.6111  0.0054  1
  Br  Br27  1  0.8262  0.8197  0.8143  1
]