data_PCOD1530626
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB5O10         PCOD1530626 R =  0.0127
Probable space group: P 63/M
;
_chemical_formula_sum  "V B5 O10"
_cell_formula_units_Z    6
_cell_length_a         19.1192
_cell_length_b         19.1192
_cell_length_c         13.3094
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4213.34
_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
B1      0.19726   0.25204   0.24297
B2      0.74827   0.94305   0.25810
B3      0.05726   0.80013   0.25470
B4      0.79724   0.74332   0.74109
B5      0.25625   0.04450   0.75040
B6      0.94443   0.20626   0.74883
V7      0.09232  -0.02258   0.25467
V8      0.01538   0.11120   0.24560
V9     -0.11877  -0.10328   0.23847
V10     -0.09565   0.02431  -0.24525
V11     -0.02746  -0.11639  -0.27256
V12      0.11495   0.08934  -0.25010
B13     -0.08509   0.13281   0.41794
B14     -0.13069  -0.21989   0.40620
B15      0.21131   0.08049   0.42168
B16      0.07247  -0.11985   0.91555
B17      0.11874   0.19356   0.92246
B18     -0.22795  -0.08266   0.90947
B19      0.08877  -0.13506  -0.41758
B20      0.12769   0.21258  -0.41606
B21     -0.21739  -0.07715  -0.41216
B22     -0.08881   0.14302   0.08354
B23     -0.11453  -0.19436   0.04990
B24      0.22396   0.08397   0.09023
B25     -0.00479   0.22476   0.56548
B26     -0.22544  -0.22161   0.55530
B27      0.22934   0.00432   0.56818
B28      0.00685  -0.22198   1.06763
B29      0.22217   0.22320   1.06203
B30     -0.22786   0.00457   1.07152
B31      0.00330  -0.22595  -0.56507
B32      0.21292   0.22153  -0.57135
B33     -0.23267   0.00040  -0.55806
B34     -0.00235   0.22568  -0.07095
B35     -0.22496  -0.22287  -0.08475
B36      0.22404   0.00179  -0.06530
O1      0.11465   0.20465   0.23603
O2      0.23037   0.25938   0.33670
O3      0.23862   0.25999   0.15514
O4      0.78681   0.89855   0.26212
O5      0.73545   0.97016   0.34841
O6      0.74446   0.97377   0.16603
O7      0.09408   0.88265   0.26599
O8      0.01928   0.75671   0.33988
O9      0.03799   0.77129   0.15819
O10      0.76875   0.74122   0.64573
O11      0.87917   0.78960   0.75699
O12      0.75167   0.73615   0.82472
O13      0.26893   0.01831   0.65936
O14      0.20068   0.07020   0.74497
O15      0.26560   0.02106   0.84488
O16      0.97271   0.24171   0.65648
O17      0.91032   0.12359   0.75240
O18      0.97474   0.24448   0.83942
O19      0.07669   0.06366   0.27155
O20     -0.01452  -0.08280   0.22104
O21      0.16529   0.01774   0.35752
O22      0.17362   0.03691   0.16566
O23     -0.07056   0.00705   0.25102
O24     -0.02790   0.12841   0.36007
O25     -0.04290   0.12344   0.14398
O26     -0.13322  -0.19060   0.31286
O27     -0.14329  -0.16647   0.12528
O28     -0.08032  -0.06322  -0.23145
O29      0.01524   0.08302  -0.25057
O30     -0.14836  -0.02295  -0.36285
O31     -0.19006  -0.03899  -0.17515
O32      0.05857  -0.01533  -0.29515
O33      0.03126  -0.15107  -0.34555
O34      0.01872  -0.12687  -0.15753
O35      0.14196   0.16782  -0.34633
O36      0.12488   0.13253  -0.12361
O37     -0.05873   0.19513   0.48649
O38     -0.15408   0.06262   0.44288
O39     -0.19196  -0.23819   0.47371
O40     -0.05837  -0.20844   0.44205
O41      0.24883   0.06602   0.50077
O42      0.19449   0.14212   0.43031
O43      0.05446  -0.17719   0.98867
O44      0.14160  -0.04654   0.92704
O45      0.17291   0.23545   0.99782
O46      0.04636   0.19206   0.92076
O47     -0.23829  -0.04482   0.99137
O48     -0.23663  -0.15767   0.92399
O49      0.06616  -0.18691  -0.49836
O50      0.15039  -0.05740  -0.43263
O51      0.18025   0.24516  -0.49575
O52      0.05029   0.19825  -0.42953
O53     -0.25521  -0.04857  -0.47458
O54     -0.22344  -0.14881  -0.44187
O55     -0.05254   0.20196   0.01137
O56     -0.16755   0.08400   0.06592
O57     -0.15846  -0.21753  -0.03788
O58     -0.06794  -0.22790   0.07312
O59      0.25060   0.05088   0.01819
O60      0.21738   0.14900   0.05894
#
#_symmetry_space_group_name_H-M  P 63/M
#_symmetry_Int_Tables_number  176
#
#   Starting Wyckoff positions:
#
#    1     6h     0.2168   0.2281   0.2500
#    2     6h     0.1128  -0.0114   0.2500
#    3    12i    -0.0859   0.1122   0.4073
#    4    12i     0.0088   0.2326   0.5396
#
#   Coordination Sequence :
#
# PCOD1530626 VB5O10          R =  0.0127  176
#   4
#   6  6 12 12
#    3   8  12  18  12  12  12  12  12   0
#    5  12  12  12  12  12  12  12  12   0
#    3   8  13  14  13  14  12  12  12   0
#    3   6  12  17  15  12  12  12  12   0
#
#_framework_density    8.54
#
