data_PCOD1532438
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B4O11        PCOD1532438 R =  0.0115
Probable space group: I 4 M M
;
_chemical_formula_sum  "V2 B4 O11"
_cell_formula_units_Z    8
_cell_length_a         17.0747
_cell_length_b         17.0747
_cell_length_c         16.3379
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4763.24
_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      0.14944  -0.00079   0.97527
V2      0.84909  -0.00179   0.96936
V3     -0.00149   0.14924   0.97275
V4     -0.00080   0.84561   0.97186
V5      0.64888   0.49943   0.47528
V6      0.34826   0.49773   0.47819
V7      0.49726   0.65109   0.47771
V8      0.49817   0.34667   0.47393
V9      0.14404  -0.00439   1.19703
V10     -0.14679  -0.00295   1.19026
V11     -0.00721   0.14487   1.19444
V12      0.00141  -0.15365   1.19375
V13      0.65008   0.49898   1.69849
V14      0.35612   0.49715   1.69970
V15      0.49645   0.64639   1.70066
V16      0.50312   0.34475   1.69530
B17      0.25505  -0.14671   1.01213
B18     -0.25606   0.14885   1.01067
B19      0.14257   0.25253   1.01813
B20     -0.14698  -0.25599   1.01356
B21      0.24789   0.14218   1.01813
B22     -0.25037  -0.15116   1.01554
B23      0.15169  -0.25283   1.01212
B24     -0.14903   0.25358   1.01179
B25      0.75282   0.35046   1.51511
B26      0.24657   0.64534   1.51760
B27      0.64178   0.75636   1.51620
B28      0.35033   0.24529   1.51395
B29      0.74921   0.64792   1.51506
B30      0.24444   0.35255   1.51739
B31      0.64836   0.24683   1.51907
B32      0.35121   0.75199   1.51717
B33     -0.24730  -0.15324   1.17535
B34      0.24614   0.14368   1.17803
B35      0.14389  -0.25120   1.17038
B36     -0.15127   0.25412   1.16829
B37     -0.25584   0.14642   1.16545
B38      0.25096  -0.14117   1.16998
B39      0.14161   0.25218   1.17385
B40     -0.14500  -0.25736   1.17357
B41      0.24956   0.35261   1.67488
B42      0.75120   0.64609   1.67135
B43      0.64844   0.24639   1.68016
B44      0.34830   0.75019   1.67757
B45      0.24616   0.64337   1.67510
B46      0.75532   0.35424   1.67353
B47      0.63981   0.75321   1.67164
B48      0.35627   0.24392   1.67228
O1      0.07559   0.07545   0.96351
O2      0.14402   0.00949   1.08652
O3      0.22491  -0.07582   0.98677
O4      0.22563   0.07516   0.97714
O5      0.07367  -0.07650   0.97898
O6      0.92536   0.07285   0.95761
O7      0.86741  -0.00234   1.07938
O8      0.78153   0.08160   0.98546
O9      0.78420  -0.08709   0.97979
O10      0.92838  -0.07427   0.95932
O11     -0.00358   0.13428   1.08356
O12      0.07233   0.22538   0.98769
O13     -0.07965   0.22170   0.98506
O14     -0.01131   0.84763   1.08293
O15     -0.08691   0.77996   0.97139
O16      0.08140   0.77645   0.98407
O17      0.57192   0.57450   0.47285
O18      0.56890   0.42788   0.47424
O19      0.64773   0.50148   0.58697
O20      0.71476   0.41401   0.48192
O21      0.71753   0.58276   0.47842
O22      0.42166   0.57543   0.47270
O23      0.42342   0.42321   0.46272
O24      0.36269   0.49071   0.58862
O25      0.27310   0.57269   0.49384
O26      0.27354   0.42126   0.48526
O27      0.49739   0.64431   0.58919
O28      0.57407   0.72554   0.48365
O29      0.42215   0.72715   0.48621
O30      0.49123   0.35561   0.58505
O31      0.41582   0.27705   0.47745
O32      0.58442   0.28313   0.48442
O33      0.06598   0.06845   1.20756
O34      0.09087  -0.09669   1.18180
O35      0.21261   0.07725   1.21041
O36      0.23274  -0.06498   1.18998
O37     -0.08211   0.07528   1.22767
O38     -0.06054  -0.06683   1.19988
O39     -0.20745  -0.09028   1.20809
O40     -0.21932   0.07590   1.17972
O41     -0.07979   0.22283   1.18962
O42      0.07095   0.21789   1.19305
O43      0.06558  -0.23964   1.18851
O44     -0.08278  -0.21764   1.20722
O45      0.57349   0.57288   1.70321
O46      0.57725   0.42114   1.69666
O47      0.72399   0.57619   1.70207
O48      0.72770   0.42587   1.69942
O49      0.42670   0.57111   1.73291
O50      0.42865   0.41964   1.71244
O51      0.27892   0.42316   1.70165
O52      0.28104   0.57282   1.69252
O53      0.41912   0.71984   1.70215
O54      0.57019   0.72386   1.70098
O55      0.57915   0.27156   1.71472
O56      0.42829   0.26883   1.69967
O57      0.21695  -0.21296   0.98418
O58      0.28042  -0.15114   1.09211
O59     -0.21714   0.21643   0.98740
O60     -0.28866   0.15016   1.08812
O61      0.20822   0.20971   0.99755
O62      0.14341   0.28405   1.09606
O63     -0.21954  -0.22372   0.99691
O64     -0.13488  -0.27968   1.09310
O65      0.27212   0.13639   1.09831
O66     -0.27356  -0.14311   1.09611
O67      0.15566  -0.27882   1.09185
O68     -0.15126   0.28431   1.08989
O69      0.71965   0.27861   1.49686
O70      0.78176   0.35540   1.59371
O71      0.28713   0.70993   1.48991
O72      0.21746   0.65037   1.59633
O73      0.71043   0.71715   1.49859
O74      0.63672   0.78612   1.59462
O75      0.28150   0.28395   1.49486
O76      0.35580   0.21676   1.59272
O77      0.78024   0.64144   1.59254
O78      0.21807   0.35401   1.59712
O79      0.64240   0.22281   1.59951
O80      0.34727   0.77614   1.59760
O81     -0.21762  -0.22670   1.19266
O82      0.20850   0.21267   1.19691
O83      0.19767  -0.19636   1.19707
O84     -0.21703   0.21279   1.19151
O85      0.29191   0.28697   1.69604
O86      0.70675   0.71128   1.68919
O87      0.71486   0.28883   1.69861
O88      0.28296   0.70977   1.70421
#
#_symmetry_space_group_name_H-M  I 4 M M
#_symmetry_Int_Tables_number  107
#
#   Starting Wyckoff positions:
#
#    1     8d     0.1585   0.0000   0.9660
#    2     8d     0.1495   0.0000   1.1793
#    3    16e     0.2793  -0.1559   1.0207
#    4    16e    -0.2489  -0.1520   1.1774
#
#   Coordination Sequence :
#
# PCOD1532438 V2B4O11         R =  0.0115  107
#   2
#  16 32
#    5   9   7   2   0   0   0   0   0   0
#    3   5   7   6   2   0   0   0   0   0
#
#_framework_density   10.08
#
