data_PCOD1534272
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B8O27        PCOD1534272 R =  0.0119
Probable space group: I -4 2 M
;
_chemical_formula_sum  "V6 B8 O27"
_cell_formula_units_Z    4
_cell_length_a         14.8988
_cell_length_b         14.8988
_cell_length_c         19.6480
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4361.34
_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      0.02626   0.65284   0.28270
V2      0.97971   0.33858   0.27959
V3      0.66653   0.97936   0.71915
V4      0.33716   0.02059   0.71955
V5      0.97714   0.65863   0.72166
V6      0.02161   0.33719   0.71872
V7      0.33634   0.97844   0.27530
V8      0.66343   0.02051   0.27922
V9      0.52097   0.15929   0.77963
V10      0.48147   0.83602   0.77407
V11      0.16831   0.47652   0.22288
V12      0.84433   0.51562   0.22012
V13      0.47644   0.16026   0.22533
V14      0.51407   0.83940   0.22495
V15      0.83532   0.47528   0.77898
V16      0.16160   0.51824   0.78260
B17      0.19530   0.42296   0.36397
B18     -0.17851  -0.43455   0.37073
B19      0.43118  -0.18426  -0.37080
B20     -0.43114   0.18147  -0.36695
B21     -0.17877   0.43145  -0.36979
B22      0.18564  -0.42879  -0.36444
B23     -0.43367  -0.18608   0.37033
B24      0.42977   0.17931   0.37296
B25      0.67999   0.93168   0.86932
B26      0.31907   0.06441   0.87346
B27      0.93033   0.32280   0.13076
B28      0.07375   0.68184   0.12942
B29      0.32392   0.93178   0.12459
B30      0.67744   0.06853   0.12899
B31      0.06581   0.31705   0.86722
B32      0.93445   0.67988   0.86856
V33      0.00087   0.50368   0.09038
V34      0.49654  -0.00725  -0.08593
V35     -0.00380   0.49710  -0.08925
V36      0.49842   0.00065   0.08693
V37      0.50013  -0.00105   0.59346
V38      0.00628   0.49480   0.41087
V39      0.50155  -0.00157   0.40799
V40      0.00472   0.50350   0.58598
B41      0.63625   0.75952   0.85813
B42     -0.63620  -0.76400   0.86120
B43      0.75588  -0.63108  -0.85597
B44     -0.75544   0.63033  -0.86138
B45     -0.62632   0.75779  -0.86191
B46      0.62639  -0.75902  -0.85613
B47     -0.76056  -0.63484   0.86239
B48      0.76047   0.63053   0.85697
B49      1.13613   1.25507   1.35641
B50     -0.13817  -0.26784   1.35772
B51      1.25793  -0.13132  -0.35760
B52     -0.25786   1.13118  -0.36135
B53     -0.13392   1.25938  -0.36341
B54      1.13382  -0.25754  -0.34869
B55     -0.26062  -0.13733   1.35535
B56      1.25689   1.12302   1.35862
O1      0.11769   0.57381   0.26451
O2      0.04551   0.69377   0.19552
O3      0.02239   0.60299   0.36839
O4     -0.05269   0.56947   0.25083
O5     -0.06930   0.72160   0.31169
O6      0.88340   0.41003   0.25789
O7      0.97174   0.29964   0.19086
O8      1.07709   0.40734   0.25740
O9      0.97778   0.39241   0.36376
O10      1.05914   0.25899   0.31804
O11      0.57610   0.90208   0.74277
O12      0.70547   0.96771   0.80756
O13      0.59919   1.07440   0.74765
O14      0.60819   0.98342   0.63639
O15      0.74691   1.05911   0.68211
O16      0.42810   0.09774   0.74096
O17      0.30153   0.03329   0.80870
O18      0.39133   0.01454   0.63519
O19      0.40475  -0.07636   0.74381
O20      0.25387  -0.05726   0.68420
O21      0.89724   0.57297   0.74856
O22      0.97214   0.70665   0.80759
O23      1.06877   0.58799   0.75209
O24      0.98603   0.60359   0.63853
O25      1.06115   0.74087   0.69449
O26      0.10223   0.42026   0.74994
O27      0.03301   0.28903   0.80500
O28      0.02012   0.40311   0.63946
O29     -0.07096   0.40472   0.75083
O30     -0.05937   0.26129   0.67782
O31      0.40596   0.87936   0.25767
O32      0.29695   0.96525   0.18696
O33      0.38312   1.08633   0.24853
O34      0.40275   0.98620   0.35396
O35      0.25147   1.04518   0.32073
O36      0.57581   0.10128   0.25648
O37      0.70406   0.03541   0.19129
O38      0.60720   0.01501   0.36239
O39      0.59354  -0.07358   0.25194
O40      0.74194  -0.06264   0.31447
O41      0.50825   0.08389   0.85290
O42      0.43899   0.23355   0.82052
O43      0.53758   0.21183   0.69535
O44      0.56260   0.76141   0.81606
O45      0.46863   0.78591   0.68918
O46      0.48290   0.90418   0.85170
O47      0.22909   0.45158   0.30217
O48      0.09493   0.48888   0.14865
O49      0.24428   0.55437   0.17833
O50      0.89481   0.52302   0.13492
O51      0.79879   0.54055   0.30526
O52      0.75508   0.44819   0.18040
O53      0.46274   0.20809   0.31106
O54      0.48452   0.09071   0.14859
O55      0.54909   0.24205   0.18235
O56      0.49956   0.91268   0.15094
O57      0.53198   0.78654   0.30835
O58      0.45042   0.75435   0.17719
O59      0.75469   0.55355   0.81858
O60      0.79060   0.46166   0.69230
O61      0.89406   0.48173   0.86097
O62      0.10027   0.51262   0.86321
O63      0.24216   0.44141   0.82317
O64      0.21064   0.53679   0.69782
O65      0.12408   0.47162   0.38856
O66      0.18556   0.33110   0.36897
O67     -0.11450  -0.47969   0.40800
O68     -0.18058  -0.34314   0.38258
O69      0.33965  -0.17052  -0.37070
O70      0.48174  -0.12253  -0.40659
O71     -0.33956   0.17151  -0.37243
O72     -0.48169   0.12034  -0.40314
O73     -0.17472   0.33970  -0.37870
O74     -0.11638   0.48136  -0.40535
O75      0.17485  -0.33689  -0.36635
O76      0.12566  -0.47613  -0.40418
O77     -0.48190  -0.12311   0.40648
O78     -0.34166  -0.17554   0.37258
O79      0.48338   0.11988   0.40828
O80      0.33898   0.16031   0.37301
O81      0.67809   0.83929   0.87350
O82      0.61823   0.97567   0.90976
O83      0.37527   0.01262   0.91300
O84      0.32521   0.15624   0.88076
O85      0.97739   0.38325   0.09131
O86      0.83807   0.33013   0.13094
O87      0.02164   0.62484   0.09049
O88      0.16480   0.67086   0.12154
O89      0.37640   0.98549   0.08328
O90      0.33889   0.84052   0.12157
O91      0.62027   0.01278   0.09325
O92      0.66122   0.15931   0.12482
O93      0.01569   0.37579   0.90599
O94      0.15781   0.32430   0.87288
O95      0.84225   0.67052   0.86834
O96      0.97952   0.61877   0.90892
O97      0.02901   0.49913   0.00009
O98      0.50293   0.04045  -0.00081
O99      0.50868  -0.00053   0.50080
O100      0.01426   0.54230   0.49680
O101      0.68389   0.68098   0.86441
O102     -0.68378  -0.68537   0.86814
O103      0.68089  -0.68473  -0.85558
O104     -0.67960   0.68262  -0.86479
O105      1.18065   1.17477   1.36301
O106     -0.18404  -0.18802   1.36012
O107      1.17996  -0.18006  -0.36286
O108     -0.18125   1.18092  -0.37144
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Starting Wyckoff positions:
#
#    1    16j     0.0257   0.6756   0.2764
#    2    16j     0.1834   0.4273   0.3828
#    3     8h     0.0000   0.5000   0.0792
#    4    16j     0.6350   0.7612   0.8692
#
#   Coordination Sequence :
#
# PCOD1534272 V6B8O27         R =  0.0119  121
#   4
#  16 16  8 16
#    5   8  11  19  27  37  56  71  77 101
#    3   7  12  18  24  33  52  69  77  99
#    5  10  11  12  23  42  53  62  85 104
#    3   6  10  15  24  36  47  65  90 100
#
#_framework_density   12.84
#
