data_PCOD1530815
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V4B18O37       PCOD1530815 R =  0.0134
Probable space group: P 63/M C M
;
_chemical_formula_sum  "V4 B18 O37"
_cell_formula_units_Z    2
_cell_length_a         19.8625
_cell_length_b         19.8625
_cell_length_c         13.1786
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4502.63
_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      0.60313   0.53160   0.25114
B2      0.47000   0.08333   0.24772
B3      0.92631   0.39568   0.25210
B4      0.38917   0.46571   0.75333
B5      0.54121   0.92337   0.75491
B6      0.07440   0.61357   0.74830
B7      0.53566   0.61258   0.24727
B8      0.07471   0.45949   0.25319
B9      0.39865   0.92763   0.25428
B10      0.46582   0.39213   0.74839
B11      0.92490   0.54555   0.74904
B12      0.61123   0.07542   0.75756
B13      0.84635   0.44622  -0.09936
B14     -0.44453   0.39882  -0.09684
B15     -0.38595  -0.83837  -0.07927
B16     -0.83959  -0.45035   0.40969
B17      0.44710  -0.39579   0.40969
B18      0.41834   0.85257   0.40909
B19      0.45728   0.83992   0.59402
B20      0.40007  -0.44395   0.59423
B21     -0.84617  -0.41008   0.60124
B22     -0.45350  -0.83273   0.07865
B23     -0.41466   0.43448   0.10459
B24      0.84510   0.40955   0.09636
B25     -0.85334  -0.44634   0.09200
B26      0.45005  -0.38533   0.09233
B27      0.39852   0.84355   0.08918
B28      0.84322   0.44220   0.60267
B29     -0.44580   0.39028   0.59398
B30     -0.39415  -0.85198   0.58778
B31     -0.44882  -0.84129   0.41737
B32     -0.40932   0.43139   0.39610
B33      0.84744   0.41032   0.40354
B34      0.44249   0.84603  -0.08853
B35      0.41233  -0.42792  -0.10577
B36     -0.85135  -0.41222  -0.09927
V37      0.33452  -0.32546   0.38099
V38     -0.33276   0.33577   0.87908
V39     -0.33548   0.34106   0.12670
V40      0.33136  -0.33137  -0.37212
V41     -0.33253   0.32458  -0.37436
V42      0.32571  -0.33824   0.12159
V43      0.33254  -0.33343   0.87554
V44     -0.32988   0.33394   0.36708
O1      0.59563   0.59694   0.25418
O2      0.58639   0.49395   0.15884
O3      0.59002   0.48907   0.33879
O4      0.42094   0.00461   0.24133
O5      0.50495   0.12564   0.16183
O6      0.50304   0.11534   0.33987
O7      0.89769   0.40851   0.16332
O8      0.90587   0.41429   0.34365
O9      0.99811   0.40115   0.25012
O10      0.40359   0.40474   0.74954
O11      0.39967   0.50363   0.66227
O12      0.40515   0.50924   0.84069
O13      0.50997   0.89204   0.66201
O14      0.59744   1.00044   0.76185
O15      0.49711   0.89048   0.84033
O16      0.00103   0.60479   0.74690
O17      0.10283   0.60138   0.65910
O18      0.10001   0.59966   0.83867
O19      0.49314   0.60089   0.33454
O20      0.50011   0.60515   0.15492
O21      0.10552   0.49879   0.34240
O22      0.10550   0.49704   0.16266
O23      0.40875   0.90311   0.34781
O24      0.39471   0.88495   0.17000
O25      0.50422   0.39818   0.65893
O26      0.50412   0.40567   0.83984
O27      0.89293   0.50519   0.66045
O28      0.89784   0.50537   0.83879
O29      0.59462   0.09870   0.66721
O30      0.61591   0.11593   0.84412
O31      0.86424   0.43766  -0.00107
O32      0.77295   0.39771  -0.13629
O33     -0.43348   0.42105   0.00344
O34     -0.40119   0.37129  -0.14359
O35     -0.43666  -0.86919   0.00162
O36     -0.34378  -0.75846  -0.08238
O37     -0.86102  -0.43400   0.50178
O38     -0.76236  -0.41384   0.38298
O39      0.43817  -0.43030   0.50287
O40      0.40096  -0.36456   0.38739
O41      0.43681   0.86698   0.51034
O42      0.40163   0.78064   0.37472
O43      0.42345   0.76155   0.61336
O44      0.36322  -0.40385   0.62142
O45     -0.77521  -0.39238   0.64135
O46     -0.41158  -0.75261   0.07749
O47     -0.38811   0.39261   0.15762
O48      0.77060   0.38389   0.13040
O49     -0.87616  -0.44915  -0.00716
O50     -0.78109  -0.38542   0.11654
O51      0.43415  -0.41388  -0.00535
O52      0.41127  -0.35066   0.13429
O53      0.43591   0.87902   0.00025
O54      0.36098   0.76374   0.08894
O55      0.85858   0.43546   0.50242
O56      0.77313   0.38744   0.64316
O57     -0.43341   0.41718   0.49550
O58     -0.40677   0.35414   0.62948
O59     -0.44038  -0.87664   0.50253
O60     -0.34782  -0.77335   0.60145
O61     -0.40574  -0.76163   0.41195
O62     -0.38185   0.38786   0.34933
O63      0.77619   0.38099   0.35738
O64      0.40848   0.76657  -0.09287
O65      0.38910  -0.38142  -0.15453
O66     -0.77371  -0.37476  -0.12295
O67      0.31183  -0.31258   0.25047
O68      0.30696  -0.30500   0.50521
O69     -0.32048   0.38575   1.00136
O70     -0.36678   0.28828   0.75523
O71     -0.33748   0.28929   0.24270
O72      0.32736  -0.29217  -0.24740
O73     -0.31311   0.36840  -0.50171
O74      0.31542  -0.38483  -0.00266
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1    12j     0.6478   0.5737   0.2500
#    2    24l     0.8674   0.4592  -0.1022
#    3     8h     0.3333  -0.3333   0.3748
#
#   Coordination Sequence :
#
# PCOD1530815 V4B18O37        R =  0.0134  193
#   3
#  12 24  8
#    3   6  12  18  24  30  40  56  74  82
#    3   7  13  17  25  34  45  55  65  84
#    5  11  14  20  29  41  50  56  68  86
#
#_framework_density    9.77
#
