data_PCOD1534511
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B4O11        PCOD1534511 R =  0.0130
Probable space group: P 42/M B C
;
_chemical_formula_sum  "V2 B4 O11"
_cell_formula_units_Z    8
_cell_length_a         18.6472
_cell_length_b         18.6472
_cell_length_c         11.6479
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4050.16
_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
V1      0.45931   0.58415   0.35157
V2      0.53051   0.41042   0.35620
V3      0.41136   0.45869   0.84595
V4      0.58137   0.54440   0.84793
V5      0.04332   0.08095   0.66029
V6      0.95087   0.91654   0.67176
V7      0.07784   0.95972   0.15161
V8      0.91610   0.04934   0.16491
V9      0.54175   0.41944   0.65107
V10      0.45646   0.58935   0.64825
V11      0.58788   0.53050   0.15309
V12      0.41290   0.45568   0.14767
V13      0.95009   0.91725   0.36011
V14      0.04516   0.08682   0.34724
V15      0.91307   0.05103   0.85269
V16      0.08502   0.95191   0.84252
B17      0.35388   0.71621   0.30412
B18     -0.36028  -0.71801   0.31020
B19     -0.72300   0.35484   0.80314
B20      0.71027  -0.34545   0.80688
B21      0.14101   1.21977  -0.30785
B22      0.86674  -0.22941  -0.29965
B23      1.20839   0.85096   0.19172
B24     -0.21958   0.14903   0.19555
B25     -0.34039  -0.70009  -0.30050
B26      0.35316   0.72134  -0.30098
B27      0.72182  -0.36733   0.20609
B28     -0.72294   0.36046   0.20294
B29      0.85420  -0.21636   0.30264
B30      0.16187   1.20513   0.30099
B31     -0.22606   0.14038   0.80441
B32      1.19583   0.83361   0.78841
B33     -0.26920  -0.81114   0.39978
B34      0.24369   0.78756   0.38702
B35      0.79098  -0.24370   0.88512
B36     -0.78967   0.24280   0.88044
B37      0.75310  -0.28932  -0.38955
B38      0.23857   1.30244  -0.39920
B39     -0.28591   0.26368   0.12029
B40      1.29965   0.75837   0.10393
B41      0.25965   0.81188  -0.40034
B42     -0.24044  -0.78627  -0.38898
B43     -0.80535   0.26567   0.10240
B44      0.79643  -0.25996   0.10981
B45      0.26940   1.28032   0.39102
B46      0.74955  -0.29605   0.39189
B47      1.27683   0.73377   0.88253
B48     -0.30863   0.23758   0.89711
O1      0.49425   0.49766   0.40201
O2      0.46973   0.61773   0.49885
O3      0.53443   0.58700   0.24995
O4      0.40763   0.53246   0.24614
O5      0.39586   0.65798   0.32893
O6      0.51925   0.38531   0.50788
O7      0.59316   0.46221   0.26679
O8      0.45116   0.40122   0.26337
O9      0.59140   0.33350   0.34271
O10      0.49866   0.49675   0.88683
O11      0.45964   0.40717   0.73592
O12      0.40256   0.53379   0.74526
O13      0.33323   0.40073   0.82194
O14      0.40462   0.43033   0.99620
O15      0.60081   0.46990   0.74905
O16      0.52322   0.60336   0.76138
O17      0.65326   0.61102   0.83253
O18      0.60842   0.53461   0.99871
O19      0.04411   0.09391   0.50402
O20     -0.03218   0.10637   0.75417
O21      0.10722   0.02419   0.74003
O22     -0.00642  -0.00232   0.63155
O23      0.10598   0.15635   0.67180
O24      0.93685   0.90823   0.51622
O25      1.03081   0.88960   0.75445
O26      0.89273   0.97137   0.76478
O27      0.91434   0.82579   0.68462
O28      0.02291   0.90827   0.25399
O29      0.14972   0.89271   0.16672
O30      0.09495   1.04431   0.22898
O31      0.09982   0.96368  -0.00231
O32     -0.00811   1.00048   0.10843
O33      0.97250   0.11186   0.24813
O34      0.84411   0.11584   0.17120
O35      0.89690  -0.02539   0.26370
O36      0.90095   0.04466   0.00930
O37      0.50476   0.50701   0.60845
O38      0.60692   0.34566   0.66189
O39      0.39040   0.66169   0.66396
O40      0.50361   0.48646   0.11172
O41      0.66408   0.59145   0.17440
O42      0.32632   0.41047   0.16779
O43      0.90391   0.82975   0.34951
O44      0.99671   1.00075   0.40103
O45      0.10829   0.16194   0.34176
O46      0.82671   0.09997   0.85462
O47      0.99898   0.00544   0.88295
O48      0.15615   0.88429   0.84501
O49      0.30264   0.74350   0.37727
O50      0.34419   0.73697   0.19134
O51     -0.32236  -0.76072   0.38507
O52     -0.34030  -0.72272   0.19670
O53     -0.74486   0.30145   0.87681
O54     -0.74534   0.34696   0.69103
O55      0.74176  -0.29878   0.88332
O56      0.73051  -0.33602   0.69420
O57      0.18643   1.25076  -0.38673
O58      0.15394   1.23810  -0.19498
O59      0.81594  -0.25104  -0.37820
O60      0.84887  -0.24539  -0.18774
O61      1.24757   0.81014   0.11575
O62      1.22522   0.83654   0.30442
O63     -0.24705   0.20117   0.12459
O64     -0.24248   0.15164   0.30766
O65     -0.29434  -0.73724  -0.37096
O66     -0.33608  -0.71753  -0.18551
O67      0.31120   0.76169  -0.37404
O68      0.33632   0.72595  -0.18602
O69      0.76088  -0.32276   0.13547
O70      0.73008  -0.35176   0.32119
O71     -0.77301   0.32939   0.13199
O72     -0.70873   0.32491   0.30374
O73      0.83954  -0.22464   0.18731
O74      0.81173  -0.25826   0.37243
O75      0.21334   1.23353   0.37223
O76      0.16478   1.22374   0.18696
O77     -0.28013   0.17219   0.86666
O78     -0.21529   0.17089   0.69806
O79      1.21912   0.77224   0.84176
O80      1.22796   0.85104   0.68586
O81     -0.23070  -0.80977   0.50032
O82      0.22331   0.80430   0.49754
O83      0.78830  -0.19382   0.97145
O84     -0.78424   0.19469   0.96911
O85      0.72383  -0.29616  -0.49732
O86      0.27886   1.30368  -0.49789
O87     -0.26997   0.31359   0.03756
O88      1.30316   0.72251   0.00105
#
#_symmetry_space_group_name_H-M  P 42/M B C
#_symmetry_Int_Tables_number  135
#
#   Starting Wyckoff positions:
#
#    1    16i     0.4526   0.5922   0.3555
#    2    16i     0.3674   0.7234   0.3336
#    3    16i    -0.2357  -0.7846   0.3947
#
#   Coordination Sequence :
#
# PCOD1534511 V2B4O11         R =  0.0130  135
#   3
#  16 16 16
#    5  11  19  26  32  46  69 100 124 141
#    3   7  13  22  33  44  59  78 111 145
#    3   5  11  21  35  47  53  71 102 147
#
#_framework_density   11.85
#
