data_PCOD1532330
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B7O18        PCOD1532330 R =  0.0134
Probable space group: P M -3
;
_chemical_formula_sum  "V3 B7 O18"
_cell_formula_units_Z    8
_cell_length_a         19.9709
_cell_length_b         19.9709
_cell_length_c         19.9709
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7965.19
_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      0.13745   0.69775   0.14388
B2      0.86244   0.30438   0.15000
B3      0.85876   0.69894   0.85502
B4      0.13941   0.30700   0.85245
B5      0.15210   0.14028   0.70031
B6      0.14654   0.85936   0.29240
B7      0.84370   0.85437   0.69894
B8      0.84728   0.14367   0.30010
B9      0.69349   0.15838   0.13784
B10      0.29246   0.14610   0.86189
B11      0.69632   0.85346   0.86209
B12      0.30996   0.84466   0.13864
B13      0.85745   0.30735   0.84815
B14      0.14223   0.70156   0.84493
B15      0.14390   0.30743   0.15282
B16      0.85402   0.70069   0.14812
B17      0.84704   0.85993   0.30152
B18      0.85494   0.13732   0.70098
B19      0.14693   0.14134   0.30274
B20      0.15032   0.85619   0.69372
B21      0.30122   0.84779   0.85783
B22      0.69831   0.85565   0.14391
B23      0.29817   0.14891   0.14506
B24      0.69635   0.15556   0.85479
V25     -0.00365   0.71267   0.19658
V26      0.00171  -0.71240   0.19524
V27     -0.00147   0.71653  -0.19814
V28     -0.00033  -0.71284  -0.19869
V29      0.19805  -0.00194   0.71352
V30      0.19846  -0.00052  -0.71285
V31     -0.19780  -0.00270   0.71296
V32     -0.19607   0.00375  -0.71354
V33      0.71698   0.20088  -0.00235
V34     -0.71602   0.19107   0.00340
V35      0.71133  -0.19131   0.00202
V36     -0.71693  -0.20190  -0.00197
V37      0.00068  -0.87845   0.12448
V38     -0.00061   0.87613   0.12250
V39     -0.00291  -0.88114  -0.12736
V40      0.00042   0.88298  -0.12377
V41      0.12434   0.00110  -0.87593
V42      0.12309   0.01013   0.87852
V43     -0.12297  -0.00347  -0.88060
V44     -0.12874  -0.00305   0.88136
V45     -0.88308   0.12472   0.00160
V46      0.87907   0.11930  -0.00570
V47     -0.87669  -0.11835  -0.00287
V48      0.88034  -0.12838   0.00053
B49      0.77829   0.78057   0.78767
B50     -0.78480  -0.77976   0.78761
B51     -0.78178   0.78105  -0.78854
B52      0.78370  -0.78172  -0.78744
B53     -0.78360  -0.77876  -0.77996
B54      0.77720   0.78258  -0.78109
B55      0.78407  -0.77987   0.78028
B56     -0.77938   0.78046   0.77409
B57      0.05985   0.76383   0.32213
B58     -0.06680  -0.75695   0.32184
B59     -0.06685   0.76328  -0.32521
B60      0.06439  -0.76483  -0.32448
B61      0.32349   0.06126   0.76112
B62      0.32377  -0.06286  -0.76697
B63     -0.32701  -0.06157   0.76296
B64     -0.32140   0.06964  -0.76515
B65      0.76657   0.32749   0.06392
B66     -0.76279   0.31956  -0.05878
B67      0.75808  -0.31842  -0.06116
B68     -0.76816  -0.32939   0.05775
B69     -0.05949  -0.76738  -0.32592
B70      0.05733   0.75961  -0.32611
B71      0.05723  -0.76333   0.32351
B72     -0.06404   0.76302   0.32365
B73     -0.32420  -0.05401  -0.75736
B74     -0.32339   0.06284   0.76188
B75      0.32609   0.06098  -0.75914
B76      0.32469  -0.06283   0.76667
B77     -0.76035  -0.32765  -0.06633
B78      0.75532  -0.32083   0.06205
B79     -0.75711   0.32163   0.06469
B80      0.76287   0.33046  -0.06033
O1      0.06880   0.70064   0.14077
O2      0.17407   0.66567   0.09518
O3      0.17139   0.73498   0.19076
O4      0.82101   0.33624   0.10540
O5      0.93035   0.30010   0.13838
O6      0.83335   0.26345   0.19712
O7      0.82704   0.73536   0.80580
O8      0.81931   0.67771   0.90712
O9      0.92767   0.69832   0.85778
O10      0.16949   0.26926   0.80310
O11      0.07059   0.30719   0.85641
O12      0.17840   0.32643   0.90579
O13      0.14545   0.07194   0.69815
O14      0.19589   0.17053   0.74377
O15      0.10577   0.18035   0.66905
O16      0.10055   0.81958   0.32442
O17      0.14103   0.92804   0.29425
O18      0.19596   0.82972   0.25496
O19      0.79536   0.82548   0.73815
O20      0.85401   0.92249   0.69955
O21      0.88745   0.81390   0.66450
O22      0.89101   0.18879   0.32828
O23      0.80043   0.16696   0.25532
O24      0.85795   0.07569   0.30584
O25      0.69018   0.14979   0.06941
O26      0.73595   0.20553   0.16468
O27      0.66870   0.10987   0.17980
O28      0.31790   0.09944   0.81828
O29      0.26019   0.20116   0.83608
O30      0.29224   0.13588   0.93014
O31      0.73376   0.80208   0.83564
O32      0.66743   0.89931   0.81953
O33      0.69941   0.86466   0.93017
O34      0.30865   0.84953   0.06994
O35      0.33134   0.89783   0.17683
O36      0.26954   0.79810   0.16892
O37      0.82645   0.27108   0.79842
O38      0.81861   0.33284   0.89898
O39      0.92615   0.30528   0.85370
O40      0.17127   0.73608   0.79284
O41      0.07370   0.70160   0.85282
O42      0.18378   0.67500   0.89307
O43      0.18550   0.32882   0.10242
O44      0.07584   0.30192   0.14268
O45      0.17252   0.27192   0.20437
O46      0.92279   0.69878   0.14298
O47      0.81376   0.67463   0.09868
O48      0.82479   0.73703   0.19878
O49      0.89588   0.81905   0.32786
O50      0.79751   0.83143   0.26332
O51      0.85410   0.92850   0.30357
O52      0.85849   0.06857   0.69792
O53      0.80961   0.16893   0.74193
O54      0.90157   0.17593   0.66833
O55      0.09491   0.17900   0.32766
O56      0.14584   0.07255   0.30665
O57      0.19428   0.17290   0.26408
O58      0.20347   0.82657   0.72580
O59      0.14612   0.92508   0.69164
O60      0.09732   0.81581   0.67676
O61      0.26425   0.80110   0.82329
O62      0.33405   0.89626   0.82138
O63      0.29432   0.85444   0.92599
O64      0.70000   0.86352   0.07544
O65      0.73027   0.80151   0.17194
O66      0.67960   0.90702   0.18574
O67      0.29742   0.13746   0.07713
O68      0.32895   0.10462   0.18754
O69      0.26120   0.20052   0.17177
O70      0.67082   0.10433   0.81662
O71      0.73200   0.20508   0.82274
O72      0.70127   0.14918   0.92327
O73     -0.00579   0.80138   0.17527
O74      0.05935   0.73008   0.26171
O75     -0.06463   0.72867   0.26374
O76      0.00274  -0.80139   0.17418
O77     -0.06296  -0.72820   0.25905
O78      0.06101  -0.72851   0.26394
O79     -0.00194   0.80323  -0.16893
O80     -0.06560   0.73826  -0.26075
O81      0.05641   0.71858  -0.27029
O82      0.00025  -0.79884  -0.16808
O83      0.06295  -0.73525  -0.26193
O84     -0.06097  -0.73643  -0.26408
O85      0.16465  -0.00546   0.79862
O86      0.26769   0.05831   0.72019
O87      0.26172  -0.06404   0.73811
O88      0.17668   0.00955  -0.80114
O89      0.26174  -0.06326  -0.73642
O90      0.26676   0.06035  -0.72349
O91     -0.17332  -0.00276   0.80117
O92     -0.26511  -0.06273   0.73203
O93     -0.26169   0.06129   0.73070
O94     -0.16443   0.00270  -0.79930
O95     -0.25750   0.06783  -0.73889
O96     -0.26816  -0.05387  -0.71636
O97      0.80101   0.16573   0.00489
O98      0.74005   0.26378   0.06119
O99      0.72759   0.27099  -0.06141
O100     -0.80569   0.17309   0.00742
O101     -0.73338   0.25698  -0.05876
O102     -0.72795   0.25880   0.06505
O103      0.80079  -0.17352   0.00268
O104      0.72682  -0.25661  -0.06113
O105      0.72420  -0.25892   0.06310
O106     -0.80267  -0.17134   0.00806
O107     -0.73630  -0.26799   0.05963
O108     -0.72230  -0.26998  -0.06379
O109     -0.05653  -0.85759   0.05521
O110      0.06476  -0.84178   0.06932
O111      0.06612  -0.93505   0.15582
O112     -0.06205  -0.94106   0.14858
O113      0.06005   0.85235   0.05732
O114      0.06105   0.93893   0.14918
O115     -0.06609   0.93289   0.15345
O116     -0.06470   0.84017   0.06708
O117     -0.06803  -0.84589  -0.07231
O118      0.07314  -0.92314  -0.16000
O119     -0.06993  -0.94036  -0.15212
O120      0.05365  -0.85163  -0.06062
O121      0.06848   0.85142  -0.07040
O122     -0.05655   0.84694  -0.06140
O123      0.05675   0.95178  -0.14662
O124     -0.06934   0.93515  -0.15344
O125      0.14985   0.06426  -0.93783
O126      0.15321  -0.06265  -0.93595
O127      0.15605   0.07370   0.93601
O128      0.15128  -0.05404   0.93774
O129     -0.14983   0.05762  -0.94397
O130     -0.15294  -0.06861  -0.93818
O131     -0.16188   0.06962   0.92862
O132     -0.15411  -0.07436   0.93465
O133     -0.00167   0.76777   0.35330
O134     -0.00532  -0.76321   0.35302
O135     -0.00479   0.76850  -0.35523
O136      0.00287  -0.76810  -0.35573
O137      0.35445  -0.00031   0.76892
O138      0.35518  -0.00121  -0.76754
O139     -0.35529   0.00160   0.76558
O140     -0.35334   0.00833  -0.76501
O141      0.76967   0.35894   0.00230
O142     -0.75901   0.35171   0.00245
O143      0.75516  -0.35114  -0.00014
O144     -0.76873  -0.35871  -0.00495
#
#_symmetry_space_group_name_H-M  P M -3
#_symmetry_Int_Tables_number  200
#
#   Starting Wyckoff positions:
#
#    1    24l     0.1587   0.7232   0.1403
#    2    12j     0.0000   0.7026   0.1928
#    3    12j     0.0000  -0.8885   0.1282
#    4     8i     0.7562   0.7562   0.7562
#    5    24l     0.0619   0.7598   0.3462
#
#   Coordination Sequence :
#
# PCOD1532330 V3B7O18         R =  0.0134  200
#   5
#  24 12 12  8 24
#    3   8  11  15  18  18   6   0   0   0
#    5  10  14  17  27   6   0   0   0   0
#    5  14  25  29   6   0   0   0   0   0
#    3   6   9  15  15  15  15   1   0   0
#    3   6  12  17  15  20   6   0   0   0
#
#_framework_density   10.04
#
