data_[K3Nb24Cl60]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.5840]
_cell_length_b [18.2408]
_cell_length_c [13.6357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K(Nb2Cl5)4]
_chemical_formula_sum '[K3 Nb24 Cl60]'
_cell_volume [2383.7758]
_cell_formula_units_Z [3]
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  0.3124  0.5000  0.2540  1
  K  K1  1  0.3126  0.5000  0.7463  1
  K  K2  1  0.6880  0.0000  0.2532  1
  Nb  Nb3  2  0.1766  0.0816  0.8904  1
  Nb  Nb4  2  0.1766  0.0813  0.1088  1
  Nb  Nb5  2  0.3568  0.2198  0.3916  1
  Nb  Nb6  2  0.3573  0.2190  0.6089  1
  Nb  Nb7  2  0.4203  0.3545  0.5005  1
  Nb  Nb8  2  0.5814  0.1432  0.5004  1
  Nb  Nb9  2  0.6437  0.2794  0.3915  1
  Nb  Nb10  2  0.6449  0.2787  0.6089  1
  Nb  Nb11  2  0.8228  0.4189  0.1086  1
  Nb  Nb12  2  0.8230  0.4189  0.8913  1
  Nb  Nb13  1  0.0376  0.5000  0.0001  1
  Nb  Nb14  1  0.3927  0.0000  0.9992  1
  Nb  Nb15  1  0.6097  0.5000  0.9999  1
  Nb  Nb16  1  0.9588  0.0000  0.9988  1
  Cl  Cl17  2  0.0795  0.4038  0.1261  1
  Cl  Cl18  2  0.0797  0.4038  0.8742  1
  Cl  Cl19  2  0.1652  0.1796  0.5001  1
  Cl  Cl20  2  0.1749  0.1836  0.2500  1
  Cl  Cl21  2  0.1753  0.1835  0.7497  1
  Cl  Cl22  2  0.1777  0.1894  0.0000  1
  Cl  Cl23  2  0.2361  0.3405  0.3738  1
  Cl  Cl24  2  0.2366  0.3400  0.6271  1
  Cl  Cl25  2  0.4256  0.0907  0.3755  1
  Cl  Cl26  2  0.4282  0.0907  0.6247  1
  Cl  Cl27  2  0.4318  0.0943  0.8754  1
  Cl  Cl28  2  0.4319  0.0951  0.1244  1
  Cl  Cl29  2  0.4998  0.2500  0.2475  1
  Cl  Cl30  2  0.5008  0.2495  0.7524  1
  Cl  Cl31  2  0.5666  0.4049  0.1243  1
  Cl  Cl32  2  0.5667  0.4048  0.8756  1
  Cl  Cl33  2  0.5738  0.4090  0.3761  1
  Cl  Cl34  2  0.5748  0.4086  0.6245  1
  Cl  Cl35  2  0.7633  0.1591  0.6261  1
  Cl  Cl36  2  0.7643  0.1593  0.3730  1
  Cl  Cl37  2  0.8214  0.3104  0.0001  1
  Cl  Cl38  2  0.8247  0.3164  0.2500  1
  Cl  Cl39  2  0.8256  0.3162  0.7503  1
  Cl  Cl40  2  0.8354  0.3197  0.4998  1
  Cl  Cl41  2  0.9209  0.0964  0.1254  1
  Cl  Cl42  2  0.9213  0.0951  0.8739  1
  Cl  Cl43  1  0.1673  0.0000  0.2528  1
  Cl  Cl44  1  0.1690  0.0000  0.7474  1
  Cl  Cl45  1  0.3153  0.5000  0.5008  1
  Cl  Cl46  1  0.3225  0.5000  0.0000  1
  Cl  Cl47  1  0.6767  0.0000  0.0084  1
  Cl  Cl48  1  0.6841  0.0000  0.4928  1
  Cl  Cl49  1  0.8320  0.5000  0.2533  1
  Cl  Cl50  1  0.8324  0.5000  0.7468  1
]