data_PCOD7002044
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si9B2O21       PCOD7002044 R =  0.0058
Probable space group: P M -3 M
;
_chemical_formula_sum  "Si9 B2 O21"
_cell_formula_units_Z    4
_cell_length_a         15.5429
_cell_length_b         15.5429
_cell_length_c         15.5429
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3754.88
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.33991   0.34512   0.33916
B2      0.65979   0.65817   0.34122
B3      0.64649   0.34777   0.65684
B4      0.34032   0.65591   0.65212
B5      0.34222   0.33732   0.66192
B6      0.65931   0.65821   0.65559
B7      0.34164   0.66214   0.34657
B8      0.64958   0.35012   0.34465
Si9      0.49718   0.26647   0.26606
Si10      0.50064  -0.26730   0.26566
Si11      0.49729   0.26378  -0.25888
Si12      0.49842  -0.26931  -0.26952
Si13      0.26626   0.50560   0.26524
Si14      0.26841   0.49835  -0.26501
Si15     -0.26431   0.50160   0.26528
Si16     -0.26579   0.50032  -0.26851
Si17      0.26878   0.26914   0.50010
Si18     -0.27315   0.27013   0.50102
Si19      0.25747  -0.26092   0.50103
Si20     -0.26452  -0.26288   0.49836
Si21      0.49903   0.36511   0.09834
Si22      0.50188  -0.35762   0.09186
Si23      0.50153   0.36253  -0.09212
Si24      0.49858  -0.35695  -0.09353
Si25      0.09722   0.49980   0.36016
Si26      0.09616   0.50460  -0.35914
Si27     -0.09633   0.49853   0.35708
Si28     -0.09322   0.49885  -0.35771
Si29      0.36271   0.09739   0.50331
Si30     -0.35703   0.09320   0.50068
Si31      0.35761  -0.09545   0.49931
Si32     -0.35727  -0.09102   0.50292
Si33      0.36022   0.49925  -0.09285
Si34     -0.35810   0.50370  -0.09513
Si35      0.35907   0.50251   0.09431
Si36     -0.35604   0.50165   0.09272
Si37      0.50046   0.09493  -0.35490
Si38      0.50392   0.09226   0.35763
Si39      0.49802  -0.09669  -0.35757
Si40      0.50000  -0.09470   0.35908
Si41      0.09183   0.35634   0.49859
Si42      0.09714  -0.36003   0.49937
Si43     -0.09204   0.35421   0.49698
Si44     -0.10274  -0.36575   0.49915
O1      0.40532   0.29944   0.30111
O2      0.31131   0.42015   0.30235
O3      0.30332   0.31365   0.41318
O4      0.70449   0.59288   0.30230
O5      0.58407   0.68576   0.30556
O6      0.69082   0.69380   0.41566
O7      0.68328   0.30819   0.58698
O8      0.57132   0.31584   0.69054
O9      0.68110   0.42286   0.68775
O10      0.29580   0.69525   0.58674
O11      0.30763   0.58249   0.68881
O12      0.41614   0.69031   0.68187
O13      0.31682   0.31101   0.58174
O14      0.40416   0.29270   0.70628
O15      0.31356   0.41365   0.69602
O16      0.69340   0.69845   0.58475
O17      0.58624   0.68968   0.69412
O18      0.70355   0.59077   0.69161
O19      0.30549   0.58946   0.31170
O20      0.41487   0.69676   0.31148
O21      0.30368   0.69820   0.41777
O22      0.57285   0.31908   0.31390
O23      0.68475   0.42404   0.31145
O24      0.68480   0.31378   0.41706
O25      0.50336   0.28528   0.16433
O26      0.50778   0.16489   0.28406
O27      0.49534  -0.28307   0.16351
O28      0.50870  -0.16546   0.28404
O29      0.50595   0.28212  -0.15729
O30      0.50832   0.16220  -0.27657
O31      0.49008  -0.28515  -0.16743
O32      0.49926  -0.16637  -0.28115
O33      0.16377   0.49914   0.28063
O34      0.28214   0.51258   0.16304
O35      0.16648   0.49276  -0.28396
O36      0.28378   0.50464  -0.16271
O37     -0.16200   0.49088   0.27752
O38     -0.28047   0.49771   0.16310
O39     -0.16440   0.48636  -0.28357
O40     -0.28310   0.49953  -0.16629
O41      0.28585   0.16690   0.49778
O42      0.16676   0.28563   0.50773
O43     -0.28534   0.16746   0.49695
O44     -0.17087   0.28766   0.50255
O45      0.27589  -0.15903   0.50217
O46      0.15477  -0.27425   0.49553
O47     -0.28110  -0.16086   0.49568
O48     -0.16241  -0.28076   0.49818
O49      0.47764   0.32981   0.00315
O50      0.42521   0.43069   0.12834
O51      0.59074   0.41282   0.09384
O52      0.52023  -0.31527  -0.00100
O53      0.41171  -0.40846   0.08747
O54      0.57847  -0.42199   0.11759
O55      0.42660   0.42629  -0.12455
O56      0.59192   0.41289  -0.09215
O57      0.40971  -0.40986  -0.08766
O58      0.57560  -0.42095  -0.12002
O59      0.00087   0.51664   0.32597
O60      0.10232   0.40910   0.41001
O61      0.12638   0.57653   0.42318
O62      0.00131   0.51040  -0.31704
O63      0.09793   0.42260  -0.42216
O64      0.11560   0.59224  -0.41054
O65     -0.09904   0.40958   0.40991
O66     -0.12907   0.57471   0.41899
O67     -0.09551   0.41707  -0.42080
O68     -0.11751   0.58383  -0.41174
O69      0.32332   0.00206   0.49405
O70      0.42810   0.11486   0.42479
O71      0.41128   0.10860   0.59405
O72     -0.31152   0.00138   0.51655
O73     -0.40682   0.08990   0.41013
O74     -0.42196   0.11116   0.57897
O75      0.41788  -0.11723   0.41808
O76      0.41183  -0.10738   0.58663
O77     -0.41372  -0.09214   0.41629
O78     -0.41839  -0.11283   0.58329
O79      0.32282   0.47610   0.00105
O80     -0.31712   0.52061  -0.00134
O81      0.50342  -0.00156  -0.31732
O82      0.48601  -0.00127   0.31623
O83      0.00041   0.30709   0.49778
O84     -0.00334  -0.33795   0.49087
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Starting Wyckoff positions:
#
#    1     8g     0.3225   0.3225   0.3225
#    2    12j     0.5000   0.2480   0.2480
#    3    24l     0.5000   0.3372   0.0929
#
#   Coordination Sequence :
#
# PCOD7002044 Si9B2O21        R =  0.0058  221
#   3
#   8 12 24
#    3   9  18  21  36  49  72  99 120 138
#    4  10  16  26  36  52  72  94 118 146
#    4   9  16  25  37  51  69  93 121 147
#
#_framework_density   11.72
#
