data_PCOD1534723
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B19O36       PCOD1534723 R =  0.0106
Probable space group: R 3 2
;
_chemical_formula_sum  "V3 B19 O36"
_cell_formula_units_Z    3
_cell_length_a         17.8044
_cell_length_b         17.8044
_cell_length_c         19.3348
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5307.93
_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     -0.00243   0.00528   0.50112
B2      0.66699   0.33367   0.83771
B3      0.32898   0.66311   0.16063
V4     -0.18329   0.00331   0.50136
V5     -0.00712  -0.17703   0.49697
V6      0.18248   0.17807   0.49887
V7     -0.51058   0.33642  -0.16344
V8     -0.33645   0.15363  -0.17027
V9     -0.15496   0.51074  -0.15948
V10      0.15015  -0.33675   0.16713
V11      0.33254  -0.51398   0.16777
V12      0.50880  -0.15882   0.16536
B13     -0.02556  -0.15747   0.65824
B14      0.15633   0.12819   0.65373
B15     -0.13081   0.02652   0.65453
B16     -0.16049  -0.03154  -0.65264
B17      0.12837   0.15549  -0.65634
B18      0.02821  -0.12570  -0.65877
B19     -0.35634   0.17621   0.99006
B20     -0.17304   0.46542   0.99471
B21     -0.45529   0.36177   0.98954
B22     -0.49705   0.30058  -0.31786
B23     -0.20728   0.48408  -0.31830
B24     -0.30249   0.20571  -0.32284
B25      0.30587  -0.48667   0.32453
B26      0.49019  -0.20515   0.32513
B27      0.20755  -0.30421   0.32255
B28      0.18124  -0.35689  -0.98660
B29      0.46298  -0.17243  -0.98733
B30      0.36968  -0.46210  -0.98600
B31     -0.40535   0.52000  -0.20897
B32     -0.52277  -0.92768  -0.20511
B33      0.92126   0.40241  -0.20805
B34      0.51496  -0.39897   0.21386
B35     -0.92501  -0.52268   0.20368
B36      0.40198   0.91967   0.21294
B37     -0.73346   0.85304   0.12478
B38     -0.85461  -0.59086   0.12518
B39      0.59029   0.73961   0.12578
B40      0.17465  -0.07478   0.53985
B41     -1.24749  -0.18598   0.54298
B42      0.07431   1.25946   0.54143
B43     -0.06429   0.18668  -0.53731
B44     -0.18913  -1.26318  -0.54063
B45      1.25224   0.06601  -0.54542
B46      0.85272  -0.73273  -0.12196
B47     -0.58281  -0.85242  -0.11832
B48      0.73235   0.58684  -0.12577
B49      0.83413   0.36719  -0.32977
B50     -0.37078   0.45888  -0.32443
B51     -0.46696  -0.83379  -0.32112
B52      0.36881   0.83537   0.33321
B53      0.46575  -0.36487   0.33601
B54     -0.83308  -0.46520   0.32387
B55      0.50042   0.70236   0.00826
B56     -0.69802   0.80548   0.00449
B57     -0.79004  -0.49402   0.01089
B58      0.03156   1.16532   0.65704
B59      0.13200  -0.03388   0.66242
B60     -1.15936  -0.13198   0.66326
B61      1.16718   0.03454  -0.66659
B62     -0.03593   0.12627  -0.65739
B63     -0.13238  -1.16727  -0.65802
B64      0.70209   0.50322  -0.00413
B65      0.80365  -0.69639  -0.00186
B66     -0.49179  -0.80173  -0.00079
O1     -0.08090   0.00282   0.50300
O2     -0.00095  -0.07098   0.49651
O3      0.07285   0.08431   0.50241
O4      0.58540   0.32403   0.83553
O5      0.67757   0.26276   0.82890
O6      0.73737   0.41463   0.84911
O7      0.25719   0.67267   0.16254
O8      0.32155   0.58267   0.16184
O9      0.40816   0.73764   0.15563
O10     -0.18057   0.01161   0.59614
O11     -0.24490  -0.11453   0.51313
O12     -0.19331  -0.02002   0.40830
O13     -0.12526   0.12252   0.50469
O14     -0.02040  -0.17995   0.59116
O15      0.10534  -0.14964   0.51391
O16      0.02369  -0.16135   0.40527
O17     -0.12181  -0.26325   0.49494
O18      0.19330   0.16835   0.59205
O19      0.14226   0.25273   0.51436
O20      0.17031   0.18718   0.40592
O21      0.25917   0.13975   0.48392
O22     -0.52835   0.31084  -0.25561
O23     -0.47698   0.44979  -0.18045
O24     -0.57949   0.22101  -0.14447
O25     -0.49710   0.35961  -0.07083
O26     -0.30084   0.16810  -0.26102
O27     -0.45233   0.07192  -0.17568
O28     -0.35509   0.14964  -0.07649
O29     -0.22149   0.19861  -0.14863
O30     -0.17170   0.50734  -0.25337
O31     -0.07860   0.47210  -0.17701
O32     -0.20202   0.58219  -0.15963
O33     -0.13463   0.50291  -0.06738
O34      0.17137  -0.30720   0.25915
O35      0.07480  -0.45457   0.16990
O36      0.14205  -0.35037   0.07272
O37      0.19738  -0.22029   0.15178
O38      0.31585  -0.51683   0.26163
O39      0.44736  -0.47403   0.18693
O40      0.21392  -0.58323   0.16368
O41      0.36551  -0.50064   0.07670
O42      0.51186  -0.18110   0.25719
O43      0.47324  -0.08142   0.18639
O44      0.59400  -0.18589   0.15065
O45      0.50520  -0.13595   0.07379
O46      0.05181  -0.09563   0.68685
O47     -0.10012  -0.15802   0.67765
O48      0.15352   0.05151   0.66924
O49      0.09145   0.14246   0.67724
O50     -0.13670  -0.04830   0.68064
O51     -0.05478   0.10352   0.66239
O52     -0.09582   0.04470  -0.68062
O53     -0.15960  -0.10738  -0.66317
O54      0.04998   0.15098  -0.66678
O55      0.14661   0.09637  -0.68678
O56      0.10254  -0.05021  -0.67573
O57     -0.05119  -0.14269  -0.68398
O58     -0.43057   0.17427   1.01230
O59     -0.27707   0.23669   1.01652
O60     -0.23425   0.48573   1.01696
O61     -0.18115   0.38626   1.01002
O62     -0.46718   0.28352   1.01244
O63     -0.38229   0.43819   1.00674
O64     -0.43445   0.37807  -0.34587
O65     -0.49298   0.22654  -0.32907
O66     -0.28640   0.47692  -0.33178
O67     -0.18569   0.42893  -0.35146
O68     -0.22972   0.28229  -0.34031
O69     -0.38366   0.19047  -0.34124
O70      0.38273  -0.42661   0.35466
O71      0.23004  -0.48655   0.33677
O72      0.48707  -0.28000   0.34739
O73      0.43397  -0.18087   0.35245
O74      0.18470  -0.38513   0.34811
O75      0.28549  -0.23303   0.33998
O76      0.19193  -0.42762  -0.99468
O77      0.24108  -0.27782  -1.01406
O78      0.47522  -0.23901  -1.00991
O79      0.38743  -0.17302  -1.00268
O80      0.44203  -0.38419  -1.00145
O81      0.29058  -0.47733  -1.01056
O82     -0.38637   0.50491  -0.27491
O83     -0.33841   0.57137  -0.16504
O84     -0.57162  -0.90593  -0.16329
O85     -0.50911  -0.89771  -0.27231
O86      0.88905   0.38467  -0.27454
O87      0.90524   0.33306  -0.16665
O88      0.50548  -0.38053   0.28137
O89      0.56153  -0.33023   0.16985
O90     -0.91460  -0.57989   0.16213
O91     -0.88691  -0.50328   0.26810
O92      0.38350   0.89349   0.28094
O93      0.33481   0.90238   0.16858
O94     -0.71611   0.84729   0.05615
O95     -0.83534  -0.55769   0.05901
O96      0.56366   0.72267   0.05762
O97      0.16713  -0.05463   0.60738
O98      0.22262  -0.00679   0.49551
O99     -1.21560  -0.17371   0.60937
O100     -1.24098  -0.24361   0.49956
O101      0.05239   1.22908   0.60827
O102      0.00956   1.24747   0.49621
O103     -0.05667   0.16318  -0.60362
O104     -0.16783  -1.22828  -0.60624
O105      1.22527   0.05248  -0.61351
O106      0.84700  -0.70958  -0.05507
O107     -0.55196  -0.84515  -0.05189
O108      0.71840   0.55993  -0.05787
#
#_symmetry_space_group_name_H-M  R 3 2
#_symmetry_Int_Tables_number  155
#
#   Starting Wyckoff positions:
#
#    1     3b     0.0000   0.0000   0.5000
#    2     9e    -0.1870   0.0000   0.5000
#    3    18f    -0.0275  -0.1683   0.6727
#    4    18f    -0.4142   0.5181  -0.2011
#    5    18f     0.8456   0.3782  -0.3311
#
#   Coordination Sequence :
#
# PCOD1534723 V3B19O36        R =  0.0106  155
#   5
#   3  9 18 18 18
#    3  12   6   0   0   0   0   0   0   0
#    5   8   6   2   0   0   0   0   0   0
#    3   7   6   4   1   0   0   0   0   0
#    3   7   7   4   0   0   0   0   0   0
#    3   5   8   4   1   0   0   0   0   0
#
#_framework_density   12.43
#
