data_PCOD1531628
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1531628 R =  0.0103
Probable space group: P 62 2 2
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    3
_cell_length_a         18.3813
_cell_length_b         18.3813
_cell_length_c         10.3916
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3040.65
_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      0.55947   0.13803   0.75414
B2      0.85244   0.41841   0.42367
B3      0.61474   0.47422   0.08458
B4      0.39306   0.85399   0.76182
B5      0.13962   0.60166   0.42227
B6      0.39855   0.53687   0.09089
B7      0.14213   0.57647  -0.08711
B8      0.38410   0.85635   0.25193
B9      0.43035   0.56735   0.57937
B10      0.85768   0.44042  -0.08640
B11      0.60410   0.13910   0.24070
B12      0.60804   0.46117   0.57552
B13      0.41637   0.84277   0.01479
B14     -0.84617  -0.40877  -0.33138
B15      0.42860  -0.41351   0.32861
B16     -0.42545  -0.84080   0.00113
B17      0.83734   0.40943  -0.32405
B18     -0.41100   0.43419   0.32638
B19      0.50602  -0.00356   0.37150
B20      0.00003   0.48140   0.04324
B21      0.51211   0.50694   0.71265
B22      0.00028   0.49107  -0.70273
B23      0.48685  -0.00280  -0.37747
B24      0.48865   0.48206  -0.03606
V25      0.33529   0.65646  -0.00386
V26     -0.65358  -0.32742  -0.32172
V27      0.32664  -0.33078   0.33639
V28     -0.33086  -0.65184  -0.00585
V29      0.65402   0.32622  -0.32723
V30     -0.33426   0.32068   0.33724
O1      0.50284   0.06976   0.68391
O2      0.57991   0.21607   0.70959
O3      0.57331   0.12729   0.88076
O4      0.77874   0.36302   0.36293
O5      0.85521   0.43920   0.55149
O6      0.92766   0.44154   0.36407
O7      0.54558   0.46356   0.01762
O8      0.61303   0.48226   0.21626
O9      0.66033   0.44096   0.03154
O10      0.40443   0.86363   0.89279
O11      0.44105   0.92109   0.68276
O12      0.35478   0.77415   0.71187
O13      0.21794   0.64166   0.36688
O14      0.07605   0.53366   0.35945
O15      0.12849   0.60652   0.55245
O16      0.45979   0.52632   0.03242
O17      0.36147   0.57362   0.02261
O18      0.39635   0.53424   0.22329
O19      0.07760   0.51605  -0.01469
O20      0.22443   0.60915  -0.04896
O21      0.12360   0.59040  -0.21004
O22      0.38892   0.86787   0.12031
O23      0.43817   0.92546   0.32334
O24      0.35370   0.77748   0.30275
O25      0.48854   0.55633   0.64624
O26      0.42345   0.55303   0.44887
O27      0.39151   0.60654   0.63531
O28      0.86587   0.45966  -0.21589
O29      0.92791   0.44644  -0.02887
O30      0.78050   0.38484  -0.03523
O31      0.54191   0.07080   0.30458
O32      0.64897   0.21558   0.30151
O33      0.60134   0.13523   0.10831
O34      0.56744   0.48529   0.66134
O35      0.59931   0.47047   0.44582
O36      0.64236   0.41279   0.61039
O37      0.41211   0.76643   0.03302
O38     -0.76742  -0.39995  -0.33273
O39      0.41852  -0.34400   0.32359
O40     -0.41569  -0.76160   0.00515
O41      0.75916   0.33949  -0.30579
O42     -0.40698   0.36157   0.31939
O43      0.51937   0.00095   0.50231
O44     -0.00378   0.50381   0.16809
O45      0.47895   0.47767   0.83259
O46      0.30338   0.64420   0.16592
O47      0.38953   0.67782  -0.16025
O48     -0.65071  -0.30360  -0.49351
O49     -0.31024  -0.65649   0.16560
O50     -0.37156  -0.65031  -0.16734
O51      0.65575   0.29188  -0.49158
#
#_symmetry_space_group_name_H-M  P 62 2 2
#_symmetry_Int_Tables_number  180
#
#   Starting Wyckoff positions:
#
#    1    12k     0.5484   0.1560   0.7187
#    2     6i     0.4249   0.8498   0.0000
#    3     6f     0.5000   0.0000   0.3565
#    4     6i     0.3317   0.6635   0.0000
#
#   Coordination Sequence :
#
# PCOD1531628 V2B8O17         R =  0.0103  180
#   4
#  12  6  6  6
#    3   7  12  18  25  33  45  56  70  88
#    3   6  12  17  25  36  42  54  70  88
#    3   6  12  17  22  31  42  58  71  82
#    5  10  14  20  29  39  48  58  74  96
#
#_framework_density    9.87
#
