data_PCOD1532366
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1532366 R =  0.0114
Probable space group: P M -3 M
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    6
_cell_length_a         16.2865
_cell_length_b         16.2865
_cell_length_c         16.2865
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4320.03
_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      0.64200   0.50067   0.51429
V2      0.36141   0.50291   0.49719
V3      0.50504   0.63882   0.50338
V4      0.50344   0.36172   0.51043
V5      0.49264   0.50047   0.64269
V6      0.50864   0.49692   0.36615
V7      0.85975   0.49799   0.49991
V8     -0.85278   0.49381   0.50662
V9      0.49509   0.85825   0.50225
V10      0.50128  -0.85180   0.49316
V11      0.50585   0.50213   0.85821
V12      0.49905   0.50111  -0.85328
B13     -0.62599  -0.63896   0.82318
B14      0.63625   0.63834   0.83912
B15      0.63605  -0.63714  -0.83336
B16     -0.63991   0.63477  -0.82900
B17      0.82894  -0.63804  -0.63285
B18      0.82815   0.63486   0.63359
B19     -0.82747   0.63555  -0.62563
B20     -0.84567  -0.63956   0.64097
B21     -0.63916   0.83255  -0.63156
B22      0.63335   0.83380   0.63930
B23     -0.63100  -0.82673   0.62854
B24      0.64192  -0.81819  -0.63791
B25     -0.63297  -0.63653  -0.83671
B26      0.64268   0.63217  -0.82801
B27     -0.63786   0.62850   0.84295
B28      0.63914  -0.63743   0.82704
B29     -0.63911   0.83578   0.63724
B30      0.63146   0.82745  -0.63440
B31      0.63793  -0.81717   0.62942
B32     -0.63666  -0.84566  -0.63680
B33      0.84731  -0.63365   0.63557
B34      0.82423   0.63782  -0.63289
B35     -0.82601  -0.63852  -0.63322
B36     -0.82094   0.63496   0.63743
B37      0.78457   0.78918   0.58475
B38     -0.78472  -0.78274   0.58004
B39     -0.79271   0.79165  -0.57872
B40      0.79638  -0.79109  -0.58116
B41      0.57412   0.78605   0.78629
B42      0.58406  -0.78691  -0.78842
B43     -0.57473  -0.79287   0.78204
B44     -0.58000   0.78237  -0.78134
B45      0.78657   0.58350   0.78588
B46     -0.79014   0.58253  -0.77689
B47      0.78714  -0.58335  -0.78338
B48     -0.78114  -0.59099   0.78615
B49      0.78167   0.79068  -0.57629
B50     -0.78409  -0.79114  -0.57581
B51      0.79394  -0.78293   0.57878
B52     -0.78883   0.78925   0.58048
B53      0.79272   0.57990  -0.78459
B54     -0.78352   0.57133   0.78680
B55     -0.78111  -0.58027  -0.78169
B56      0.78697  -0.57781   0.78257
B57      0.58164   0.78239  -0.78660
B58      0.58431  -0.78996   0.78415
B59     -0.58723   0.77807   0.78666
B60     -0.57955  -0.78633  -0.78099
O1      0.61379   0.60988   0.51045
O2      0.61237   0.39162   0.51532
O3      0.60364   0.50103   0.62080
O4      0.61495   0.49840   0.40434
O5      0.75100   0.47627   0.51548
O6      0.39578   0.61062   0.49752
O7      0.39539   0.39499   0.50266
O8      0.38534   0.50260   0.60773
O9      0.39830   0.49898   0.39047
O10      0.25643   0.47334   0.52132
O11      0.49690   0.60904   0.61231
O12      0.50896   0.60626   0.39521
O13      0.47890   0.74734   0.50266
O14      0.49511   0.39011   0.61915
O15      0.50843   0.38939   0.40087
O16      0.47574   0.25707   0.48273
O17      0.51170   0.52710   0.74927
O18      0.48503   0.48992   0.25712
O19      0.85650   0.57763   0.57888
O20      0.87966   0.42043   0.57928
O21      0.83333   0.57535   0.42292
O22      0.86098   0.41859   0.42075
O23     -0.84829   0.57622   0.58353
O24     -0.87310   0.42496   0.59396
O25     -0.82700   0.57469   0.43229
O26     -0.85106   0.42319   0.41837
O27      0.57711   0.84615   0.57790
O28      0.41982   0.86649   0.58530
O29      0.56997   0.84732   0.41945
O30      0.41248   0.86615   0.42619
O31      0.57761  -0.82608   0.57133
O32      0.42239  -0.86028   0.57257
O33      0.57967  -0.84080   0.41407
O34      0.42436  -0.87370   0.41429
O35      0.58362   0.58219   0.87381
O36      0.42319   0.57705   0.87010
O37      0.58710   0.42586   0.84599
O38      0.42998   0.42251   0.83637
O39      0.58798   0.56852  -0.83454
O40      0.41213   0.57332  -0.85372
O41      0.57514   0.41787  -0.85182
O42      0.42236   0.41943  -0.86761
O43     -0.60167  -0.71894   0.81282
O44     -0.70766  -0.61964   0.81565
O45      0.60816   0.71381   0.81399
O46      0.71375   0.61539   0.81458
O47      0.61483  -0.71860  -0.82708
O48      0.71376  -0.61189  -0.81345
O49     -0.61240   0.71349  -0.81769
O50     -0.71954   0.61706  -0.80754
O51      0.82912  -0.71984  -0.61250
O52      0.81964  -0.61863  -0.71422
O53      0.81465   0.71478   0.61097
O54      0.81980   0.61451   0.71501
O55     -0.82214   0.71688  -0.60450
O56     -0.82490   0.61528  -0.70742
O57     -0.82549  -0.71249   0.60357
O58     -0.81680  -0.62787   0.71921
O59     -0.72008   0.81926  -0.61173
O60     -0.60917   0.80757  -0.70633
O61      0.71416   0.81876   0.62050
O62      0.60745   0.82404   0.71886
O63     -0.70476  -0.79338   0.60497
O64     -0.60771  -0.81982   0.70929
O65      0.72182  -0.81699  -0.61111
O66      0.62623  -0.81521  -0.72080
O67     -0.71063  -0.60944  -0.81776
O68     -0.60784  -0.71190  -0.80898
O69      0.72477   0.61479  -0.82077
O70      0.61430   0.71060  -0.81659
O71     -0.71563   0.59982   0.82841
O72     -0.61828   0.70714   0.82011
O73      0.72041  -0.61935   0.81369
O74      0.61021  -0.71565   0.81491
O75     -0.71804   0.82406   0.61016
O76     -0.61807   0.80522   0.71288
O77      0.71188   0.82515  -0.60894
O78      0.61474   0.81425  -0.71584
O79      0.71882  -0.80890   0.60736
O80      0.61812  -0.81608   0.71133
O81     -0.71119  -0.82222  -0.60518
O82     -0.61804  -0.82370  -0.71598
O83      0.82518  -0.71079   0.60969
O84      0.82154  -0.60554   0.71066
O85      0.80731   0.71629  -0.60693
O86      0.82158   0.61749  -0.71473
O87     -0.80933  -0.71547  -0.60340
O88     -0.81129  -0.62108  -0.71437
O89     -0.81343   0.71490   0.61220
O90     -0.80893   0.61250   0.71769
O91      0.79971   0.80954   0.50406
O92     -0.80495  -0.81278   0.50336
O93     -0.81060   0.81113  -0.49840
O94      0.81400  -0.80645  -0.49990
O95      0.49256   0.79929   0.80440
O96      0.50178  -0.80447  -0.79449
O97     -0.49504  -0.81444   0.80020
O98     -0.49965   0.79984  -0.80123
O99      0.80085   0.50235   0.80449
O100     -0.80245   0.50049  -0.79300
O101      0.80661  -0.50229  -0.79690
O102     -0.80227  -0.51023   0.79840
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Starting Wyckoff positions:
#
#    1     6f     0.6484   0.5000   0.5000
#    2     6f     0.8611   0.5000   0.5000
#    3    24m    -0.6386  -0.6386   0.7785
#    4    24m     0.8013   0.8013   0.5829
#
#   Coordination Sequence :
#
# PCOD1532366 V2B8O17         R =  0.0114  221
#   4
#   6  6 24 24
#    5   9  25  20   0   0   0   0   0   0
#    5  12  13  13  16   0   0   0   0   0
#    3   8  13  14  12   9   0   0   0   0
#    3   6  11  14  12   9   4   0   0   0
#
#_framework_density   13.89
#
