data_[K24Zr18Se91]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [17.8623]
_cell_length_b [18.3501]
_cell_length_c [18.9499]
_cell_angle_alpha [68.2590]
_cell_angle_beta [62.1965]
_cell_angle_gamma [78.1708]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K24Zr18Se91]
_chemical_formula_sum '[K24 Zr18 Se91]'
_cell_volume [5099.4852]
_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  0.0420  0.3455  0.7143  1
  K  K1  1  0.0643  0.5113  0.2563  1
  K  K2  1  0.0704  0.1209  0.4221  1
  K  K3  1  0.0827  0.6272  0.9531  1
  K  K4  1  0.0998  0.6670  0.6575  1
  K  K5  1  0.2130  0.8115  0.9289  1
  K  K6  1  0.2336  0.9630  0.6117  1
  K  K7  1  0.2780  0.2339  0.4363  1
  K  K8  1  0.2905  0.5346  0.4126  1
  K  K9  1  0.3189  0.8238  0.2214  1
  K  K10  1  0.3320  0.5181  0.0353  1
  K  K11  1  0.4367  0.7185  0.0245  1
  K  K12  1  0.4627  0.8573  0.4200  1
  K  K13  1  0.4769  0.2434  0.5684  1
  K  K14  1  0.6276  0.7207  0.7606  1
  K  K15  1  0.6570  0.0660  0.4574  1
  K  K16  1  0.6608  0.0183  0.8324  1
  K  K17  1  0.7417  0.2202  0.0928  1
  K  K18  1  0.7433  0.4649  0.5594  1
  K  K19  1  0.7634  0.7787  0.4863  1
  K  K20  1  0.8156  0.3002  0.4139  1
  K  K21  1  0.9471  0.0845  0.8198  1
  K  K22  1  0.9673  0.0085  0.2605  1
  K  K23  1  0.9726  0.3234  0.0644  1
  Zr  Zr24  1  0.1226  0.7186  0.2166  1
  Zr  Zr25  1  0.1500  0.3018  0.2089  1
  Zr  Zr26  1  0.2470  0.4196  0.7528  1
  Zr  Zr27  1  0.2736  0.1393  0.8057  1
  Zr  Zr28  1  0.3315  0.0414  0.2712  1
  Zr  Zr29  1  0.4155  0.9678  0.8864  1
  Zr  Zr30  1  0.4421  0.1871  0.8291  1
  Zr  Zr31  1  0.5056  0.1141  0.3020  1
  Zr  Zr32  1  0.5106  0.9011  0.6562  1
  Zr  Zr33  1  0.5338  0.0818  0.1027  1
  Zr  Zr34  1  0.7739  0.3100  0.8092  1
  Zr  Zr35  1  0.7828  0.9356  0.1833  1
  Zr  Zr36  1  0.8042  0.5575  0.2196  1
  Zr  Zr37  1  0.8086  0.6322  0.9799  1
  Zr  Zr38  1  0.8252  0.9452  0.5690  1
  Zr  Zr39  1  0.8492  0.7972  0.8313  1
  Zr  Zr40  1  0.8541  0.7191  0.2470  1
  Zr  Zr41  1  0.8567  0.5021  0.8347  1
  Se  Se42  1  0.0088  0.1841  0.6000  1
  Se  Se43  1  0.0198  0.3167  0.3353  1
  Se  Se44  1  0.0696  0.3625  0.4526  1
  Se  Se45  1  0.1003  0.3782  0.8498  1
  Se  Se46  1  0.1023  0.8684  0.2054  1
  Se  Se47  1  0.1131  0.1639  0.2145  1
  Se  Se48  1  0.1223  0.2075  0.8500  1
  Se  Se49  1  0.1253  0.1342  0.6274  1
  Se  Se50  1  0.1353  0.0716  0.8484  1
  Se  Se51  1  0.1512  0.3449  0.0599  1
  Se  Se52  1  0.1571  0.9206  0.0565  1
  Se  Se53  1  0.1608  0.7656  0.7414  1
  Se  Se54  1  0.1644  0.5497  0.7979  1
  Se  Se55  1  0.1932  0.6617  0.0958  1
  Se  Se56  1  0.1973  0.6661  0.3087  1
  Se  Se57  1  0.1984  0.4105  0.3533  1
  Se  Se58  1  0.2070  0.9670  0.2857  1
  Se  Se59  1  0.2138  0.9569  0.4117  1
  Se  Se60  1  0.2304  0.4614  0.9591  1
  Se  Se61  1  0.2540  0.1752  0.1976  1
  Se  Se62  1  0.2568  0.3729  0.2161  1
  Se  Se63  1  0.2600  0.6593  0.7478  1
  Se  Se64  1  0.2623  0.4005  0.6099  1
  Se  Se65  1  0.2802  0.5308  0.5961  1
  Se  Se66  1  0.2853  0.6495  0.8628  1
  Se  Se67  1  0.2928  0.0621  0.7035  1
  Se  Se68  1  0.3033  0.8862  0.0346  1
  Se  Se69  1  0.3091  0.0899  0.9355  1
  Se  Se70  1  0.3288  0.4124  0.8463  1
  Se  Se71  1  0.3442  0.2730  0.7465  1
  Se  Se72  1  0.3502  0.0659  0.3976  1
  Se  Se73  1  0.3709  0.5663  0.1977  1
  Se  Se74  1  0.4095  0.8716  0.8151  1
  Se  Se75  1  0.4166  0.0350  0.0872  1
  Se  Se76  1  0.4328  0.0255  0.5915  1
  Se  Se77  1  0.4401  0.1766  0.1829  1
  Se  Se78  1  0.4401  0.6179  0.4266  1
  Se  Se79  1  0.4514  0.7359  0.3239  1
  Se  Se80  1  0.4639  0.9464  0.2325  1
  Se  Se81  1  0.4700  0.7583  0.6928  1
  Se  Se82  1  0.4718  0.1542  0.9687  1
  Se  Se83  1  0.4867  0.1913  0.4086  1
  Se  Se84  1  0.4873  0.5808  0.2185  1
  Se  Se85  1  0.4933  0.3246  0.7957  1
  Se  Se86  1  0.4980  0.5037  0.0788  1
  Se  Se87  1  0.5030  0.0845  0.7477  1
  Se  Se88  1  0.5042  0.8986  0.9610  1
  Se  Se89  1  0.5096  0.7129  0.1819  1
  Se  Se90  1  0.5523  0.2673  0.2634  1
  Se  Se91  1  0.5603  0.4010  0.9042  1
  Se  Se92  1  0.5612  0.9967  0.3966  1
  Se  Se93  1  0.5613  0.8210  0.5470  1
  Se  Se94  1  0.5680  0.5241  0.9302  1
  Se  Se95  1  0.6086  0.2597  0.7056  1
  Se  Se96  1  0.6259  0.3281  0.5649  1
  Se  Se97  1  0.6366  0.0521  0.1821  1
  Se  Se98  1  0.6633  0.4083  0.7673  1
  Se  Se99  1  0.6662  0.9141  0.6361  1
  Se  Se100  1  0.6920  0.1298  0.9956  1
  Se  Se101  1  0.6949  0.7656  0.9601  1
  Se  Se102  1  0.6993  0.8285  0.8214  1
  Se  Se103  1  0.7038  0.3352  0.2499  1
  Se  Se104  1  0.7046  0.9271  0.3460  1
  Se  Se105  1  0.7081  0.7993  0.2245  1
  Se  Se106  1  0.7154  0.6194  0.1372  1
  Se  Se107  1  0.7265  0.5143  0.9911  1
  Se  Se108  1  0.7342  0.5576  0.7854  1
  Se  Se109  1  0.7461  0.1642  0.8410  1
  Se  Se110  1  0.7541  0.5966  0.3532  1
  Se  Se111  1  0.7639  0.2173  0.3076  1
  Se  Se112  1  0.7824  0.6061  0.6293  1
  Se  Se113  1  0.8270  0.4131  0.2274  1
  Se  Se114  1  0.8414  0.3461  0.8874  1
  Se  Se115  1  0.8422  0.8221  0.1052  1
  Se  Se116  1  0.8476  0.0518  0.0358  1
  Se  Se117  1  0.8519  0.0651  0.4499  1
  Se  Se118  1  0.8564  0.8418  0.2883  1
  Se  Se119  1  0.8607  0.1670  0.1986  1
  Se  Se120  1  0.8704  0.4854  0.9802  1
  Se  Se121  1  0.8725  0.6680  0.8040  1
  Se  Se122  1  0.8761  0.3360  0.6609  1
  Se  Se123  1  0.9030  0.0045  0.6228  1
  Se  Se124  1  0.9109  0.7383  0.9419  1
  Se  Se125  1  0.9202  0.9357  0.7507  1
  Se  Se126  1  0.9236  0.6402  0.5448  1
  Se  Se127  1  0.9266  0.8670  0.4670  1
  Se  Se128  1  0.9421  0.9814  0.0981  1
  Se  Se129  1  0.9427  0.7493  0.5720  1
  Se  Se130  1  0.9428  0.6248  0.1447  1
  Se  Se131  1  0.9705  0.6694  0.3084  1
  Se  Se132  1  0.9879  0.5262  0.7040  1
]