data_PCOD1530719
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B4O11        PCOD1530719 R =  0.0115
Probable space group: P -6 C 2
;
_chemical_formula_sum  "V2 B4 O11"
_cell_formula_units_Z    6
_cell_length_a         17.0478
_cell_length_b         17.0478
_cell_length_c         13.6263
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3429.63
_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      0.13027   0.85405   0.00334
B2      0.15085   0.27311   0.00551
B3      0.72151   0.87405   0.00030
B4      0.13318   0.86117   0.50017
B5      0.12085   0.27330   0.50782
B6      0.72289   0.84925   0.49352
B7      0.04323  -0.04864   0.02346
B8      0.04816   0.09501  -0.01565
B9     -0.09729  -0.04788  -0.01998
B10      0.04346  -0.04758   0.51621
B11      0.03987   0.09391   0.49175
B12     -0.10003  -0.04702   0.53553
B13      0.62192   0.78704   0.15220
B14     -0.78460  -0.16701   0.15157
B15      0.16191  -0.62843   0.15404
B16      0.61526   0.78892   0.34363
B17     -0.78980  -0.16990   0.34880
B18      0.14678  -0.63067   0.35172
B19     -0.79297  -0.62557   0.65983
B20      0.14354   0.77150   0.65084
B21      0.62326  -0.16921   0.64696
B22     -0.79129  -0.61975  -0.14519
B23      0.14797   0.77221  -0.15021
B24      0.62144  -0.16955  -0.15660
V25      0.43303  -0.19846  -0.12760
V26      0.20393   0.63168  -0.12412
V27     -0.63197  -0.43169  -0.11347
V28      0.43322  -0.20514   0.61319
V29      0.20151   0.63450   0.61184
V30     -0.63554  -0.43586   0.62929
V31      0.20133  -0.43452   0.38503
V32     -0.63241  -0.20149   0.38240
V33      0.43241   0.62967   0.38161
V34      0.20374  -0.43707   0.12043
V35     -0.63345  -0.20446   0.11439
V36      0.43609   0.63149   0.11359
O1      0.15308   0.83814  -0.08814
O2      0.08909   0.90502   0.01199
O3      0.14897   0.81982   0.08550
O4      0.08703   0.18313   0.01522
O5      0.18319   0.32223   0.09091
O6      0.15093   0.31754  -0.07861
O7      0.66956   0.85278   0.08333
O8      0.68107   0.83401  -0.08693
O9      0.81390   0.91394   0.00857
O10      0.14788   0.83939   0.59261
O11      0.08209   0.90224   0.48875
O12      0.14987   0.82459   0.41858
O13      0.08984   0.18257   0.52062
O14      0.15258   0.31076   0.41698
O15      0.14287   0.32797   0.58922
O16      0.67622   0.84793   0.41066
O17      0.67694   0.81870   0.58067
O18      0.81484   0.90588   0.49535
O19      0.08757   0.04407   0.00989
O20     -0.04831  -0.09013   0.00304
O21     -0.04453   0.04498  -0.02790
O22      0.08159   0.04220   0.48935
O23     -0.04808  -0.08857   0.53662
O24     -0.05055   0.04515   0.51733
O25      0.62011   0.81307   0.24709
O26      0.55942   0.70126   0.12126
O27     -0.80490  -0.17218   0.24966
O28     -0.70243  -0.14980   0.11433
O29      0.16474  -0.63527   0.25415
O30      0.14987  -0.56055   0.11573
O31      0.55592   0.70075   0.36914
O32     -0.70357  -0.14878   0.37586
O33      0.14187  -0.55843   0.38981
O34     -0.70761  -0.55962   0.63212
O35     -0.81500  -0.63133   0.75742
O36      0.14424   0.70080   0.60268
O37      0.15713   0.78434   0.75013
O38      0.55678  -0.15332   0.61190
O39      0.63950  -0.17005   0.74540
O40     -0.70652  -0.55538  -0.11334
O41      0.14617   0.69750  -0.10991
O42      0.55722  -0.14713  -0.13078
O43      0.42963  -0.30777  -0.12654
O44      0.41283  -0.16162  -0.00787
O45      0.30953  -0.26089  -0.14120
O46      0.43931  -0.17124  -0.25885
O47      0.17911   0.56843  -0.00829
O48      0.18368   0.62957  -0.25611
O49      0.26798   0.57409  -0.15370
O50     -0.60723  -0.44182  -0.24191
O51     -0.55765  -0.41174  -0.00725
O52      0.42511  -0.31262   0.64753
O53      0.43320  -0.15376   0.49575
O54      0.30973  -0.26003   0.62076
O55      0.14869   0.57317   0.49864
O56      0.26001   0.56986   0.62466
O57     -0.58186  -0.41406   0.50763
O58      0.18558  -0.44275   0.25244
O59      0.26238  -0.31106   0.37493
O60      0.30830  -0.43376   0.37388
O61     -0.62637  -0.19446   0.24817
O62     -0.57242  -0.26563   0.37343
O63      0.42854   0.62288   0.24688
O64      0.26194  -0.31345   0.12670
O65      0.31272  -0.43018   0.09936
O66     -0.56887  -0.26367   0.11822
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     6j     0.1391   0.8609   0.0000
#    2     6j     0.0510  -0.0510   0.0000
#    3    12l     0.6231   0.8014   0.1523
#    4    12l     0.4325  -0.2006  -0.1096
#
#   Coordination Sequence :
#
# PCOD1530719 V2B4O11         R =  0.0115  188
#   4
#   6  6 12 12
#    3   6  10  18  28  34  46  64  72  90
#    3   4   8  16  30  44  50  58  72  92
#    3   7  14  19  23  33  46  63  82 104
#    5  11  16  20  26  34  48  68  96 128
#
#_framework_density   10.50
#
