data_PCOD1531605
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB5O10         PCOD1531605 R =  0.0109
Probable space group: P 61 2 2
;
_chemical_formula_sum  "V B5 O10"
_cell_formula_units_Z    6
_cell_length_a         19.5286
_cell_length_b         19.5286
_cell_length_c          9.0873
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3001.29
_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      0.30563   0.60594   0.24346
V2      0.38849   0.69642   0.58383
V3      0.30546   0.69463   0.91937
V4      0.69010   0.39175   0.74536
V5      0.61236   0.30597   0.08961
V6      0.70284   0.30292   0.42832
B7      0.21611   0.42147   0.26355
B8     -0.42496  -0.21378  -0.42324
B9      0.21147  -0.21574  -0.06760
B10     -0.21092  -0.42021  -0.27439
B11      0.42703   0.21186   0.07913
B12     -0.20826   0.21309   0.46097
B13      0.07849  -0.33539  -0.15492
B14      0.33605   0.40955   0.17662
B15     -0.40520  -0.07676  -0.46686
B16     -0.07477   0.33172   0.36324
B17     -0.33046  -0.40872  -0.34334
B18      0.40666   0.07475   0.01935
B19     -0.33311   0.07433   0.46298
B20      0.41482   0.33272   0.14540
B21     -0.07893  -0.40455  -0.18488
B22      0.33322  -0.07752  -0.03822
B23     -0.41352  -0.33479   0.66401
B24      0.07677   0.40221   0.30948
B25     -0.55522  -0.12933  -0.40745
B26      0.13375  -0.42547  -0.04879
B27      0.42864   0.55633  -0.72528
B28      0.55356   0.13160   0.11018
B29     -0.12409   0.42944  -0.54590
B30     -0.42545  -0.55207  -0.23520
B31     -0.13610  -0.55257   0.73459
B32     -0.42649   0.13261   0.40117
B33      0.56328   0.43072   0.04793
B34      0.13118   0.55287   0.23929
B35      0.42716  -0.13115   0.88020
B36     -0.55736  -0.42524   0.55988
O1      0.34562   0.67459   0.39807
O2      0.25807   0.50120   0.29430
O3      0.20947   0.59860   0.27832
O4      0.39956   0.60563   0.23984
O5      0.32299   0.68555   0.11427
O6      0.33775   0.65956   0.76203
O7      0.39209   0.60428   0.57507
O8      0.49528   0.74912   0.54973
O9      0.39242   0.79211   0.56403
O10      0.39724   0.78973   0.90968
O11      0.25102   0.74492   0.96861
O12      0.21243   0.60067   0.92422
O13      0.66733   0.34783   0.56184
O14      0.66009   0.32947   0.90913
O15      0.78447   0.39321   0.74566
O16      0.74499   0.49878   0.72307
O17      0.59641   0.39145   0.74465
O18      0.67940   0.32241   0.24399
O19      0.50641   0.25483   0.04852
O20      0.60540   0.20887   0.07186
O21      0.61130   0.39940   0.07759
O22      0.75336   0.25308   0.50247
O23      0.60771   0.21137   0.43862
O24      0.79696   0.39573   0.41971
O25      0.25927   0.38900   0.20930
O26      0.13515   0.38514   0.27399
O27     -0.38489  -0.13255  -0.42900
O28     -0.39549  -0.25827  -0.36327
O29      0.13657  -0.25867  -0.12513
O30      0.25699  -0.13461  -0.07300
O31     -0.25293  -0.38265  -0.30563
O32     -0.13277  -0.38335  -0.23251
O33      0.38766   0.13173   0.05485
O34      0.39187   0.25461   0.12005
O35     -0.13547   0.25698   0.39527
O36     -0.25631   0.13320   0.43922
O37      0.00147  -0.35374  -0.17721
O38      0.09651  -0.39425  -0.13094
O39      0.35648   0.35195   0.16406
O40      0.39581   0.48600   0.19848
O41     -0.48357  -0.09830  -0.47901
O42     -0.34909   0.00016  -0.49621
O43      0.00004   0.34436   0.33563
O44     -0.08437   0.39569   0.38964
O45     -0.38730  -0.48658  -0.32489
O46     -0.35517  -0.35408  -0.35096
O47      0.34929  -0.00233  -0.00506
O48      0.48432   0.09329   0.03075
O49     -0.39282   0.09221   0.46326
O50      0.49010   0.39190   0.11417
O51     -0.10582  -0.48461  -0.18213
O52      0.39342  -0.09473  -0.04250
O53     -0.49101  -0.39398   0.64725
O54      0.09295   0.47915   0.30425
O55     -0.55173  -0.10638  -0.26292
O56      0.11065  -0.44287   0.09613
O57      0.45085   0.55493  -0.58204
O58      0.54832   0.11351   0.25772
O59     -0.10310   0.45544  -0.40288
O60     -0.43297  -0.53762  -0.08920
#
#_symmetry_space_group_name_H-M  P 61 2 2
#_symmetry_Int_Tables_number  178
#
#   Starting Wyckoff positions:
#
#    1     6b     0.3082   0.6164   0.2500
#    2     6b     0.2040   0.4080   0.2500
#    3    12c     0.0526  -0.3578  -0.0374
#    4    12c    -0.5776  -0.1168  -0.4210
#
#   Coordination Sequence :
#
# PCOD1531605 VB5O10          R =  0.0109  178
#   4
#   6  6 12 12
#    5  10  14  20  30  40  56  72  90 120
#    3   6  12  18  26  40  52  64  94 112
#    3   5   8  15  26  33  48  65  83 107
#    3   6  11  17  25  36  46  64  86 106
#
#_framework_density   11.99
#
