data_PCOD1531709
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B19O36       PCOD1531709 R =  0.0133
Probable space group: P 63 M C
;
_chemical_formula_sum  "V3 B19 O36"
_cell_formula_units_Z    2
_cell_length_a         19.1325
_cell_length_b         19.1325
_cell_length_c         19.2429
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          6100.22
_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      0.32974   0.67166   0.10633
B2      0.66836   0.33558   0.60789
V3      0.38564  -0.39207   0.21816
V4      0.38778   0.78916   0.22030
V5     -0.79304  -0.38904   0.21540
V6     -0.38446   0.40267   0.71947
V7     -0.39012  -0.77803   0.72019
V8      0.78896   0.38767   0.72218
B9      0.29791   0.84884   0.13608
B10     -0.84538  -0.54151   0.13500
B11      0.53574  -0.30017   0.13618
B12     -0.30582  -0.84687   0.63877
B13      0.84985   0.54249   0.64120
B14     -0.53739   0.30491   0.64082
B15     -0.84584  -0.29375   0.13273
B16      0.53957   0.84402   0.14121
B17      0.29719  -0.54234   0.13506
B18      0.84114   0.29071   0.64109
B19     -0.54188  -0.84108   0.64420
B20     -0.28978   0.54898   0.63689
B21      0.38662  -0.52543   0.02110
B22      0.52281   0.91502   0.02783
B23     -0.91215  -0.38502   0.01884
B24     -0.38574   0.52363   0.52488
B25     -0.52713  -0.90874   0.52675
B26      0.91175   0.38657   0.52985
B27      0.52173  -0.38947   0.02212
B28     -0.91441  -0.52397   0.02161
B29      0.38888   0.92117   0.02374
B30     -0.52115   0.38968   0.52581
B31      0.91229   0.52672   0.52645
B32     -0.39151  -0.91355   0.52500
B33     -0.33865   0.47125   0.41806
B34     -0.47065  -0.80421   0.42529
B35      0.81028   0.33569   0.42738
B36      0.33116  -0.47083   0.92188
B37      0.47069   0.80696   0.92724
B38     -0.80395  -0.32828   0.92090
B39     -0.47420   0.33532   0.41872
B40      0.80395   0.47245   0.42651
B41     -0.33189  -0.80460   0.42639
B42      0.47090  -0.33416   0.92147
B43     -0.80922  -0.46950   0.92052
B44      0.33596   0.81347   0.92471
O1      0.36990   0.75008   0.13091
O2      0.36698   0.62974   0.12927
O3      0.24984   0.63327   0.12736
O4      0.74474   0.36203   0.63481
O5      0.63642   0.38230   0.63089
O6      0.61954   0.25659   0.62940
O7      0.49263  -0.34659   0.19251
O8      0.34265  -0.49806   0.19115
O9      0.28208  -0.41759   0.24089
O10      0.41224  -0.28927   0.24430
O11      0.34669   0.85308   0.19068
O12      0.49496   0.84848   0.19551
O13      0.28289   0.71367   0.24188
O14     -0.85254  -0.49440   0.18568
O15     -0.85427  -0.34459   0.18712
O16     -0.49008   0.36042   0.69089
O17     -0.33769   0.50920   0.69349
O18     -0.28285   0.42239   0.74318
O19     -0.41765   0.29765   0.74391
O20     -0.35669  -0.84703   0.68962
O21     -0.49547  -0.84784   0.69603
O22     -0.28879  -0.71113   0.75596
O23      0.85384   0.49078   0.68895
O24      0.84501   0.33612   0.69818
O25      0.33605   0.89618   0.07914
O26      0.22538   0.77868   0.12744
O27     -0.89257  -0.55438   0.07704
O28     -0.77597  -0.54547   0.12713
O29      0.54236  -0.33986   0.07924
O30      0.54155  -0.22582   0.12949
O31     -0.34255  -0.89611   0.58235
O32     -0.23023  -0.78039   0.63081
O33      0.90027   0.56157   0.58458
O34      0.78045   0.54601   0.63236
O35     -0.54955   0.33577   0.58031
O36     -0.54230   0.23062   0.63979
O37     -0.88886  -0.33128   0.07367
O38      0.55047   0.89386   0.08564
O39      0.33722  -0.54992   0.07874
O40      0.88696   0.33367   0.58491
O41     -0.55245  -0.88471   0.58432
O42     -0.32925   0.54963   0.57729
O43      0.46715  -0.47034   0.03089
O44      0.35118  -0.51840  -0.03895
O45      0.46706   0.93972   0.03685
O46      0.51796   0.87339  -0.03217
O47     -0.93164  -0.46316   0.03366
O48     -0.87471  -0.35118  -0.04334
O49     -0.46485   0.46869   0.54024
O50     -0.35889   0.51639   0.46035
O51     -0.46990  -0.93165   0.53589
O52     -0.52192  -0.87020   0.46474
O53      0.92730   0.46452   0.53933
O54      0.87735   0.35318   0.46650
O55      0.51794  -0.35563  -0.04010
O56     -0.87707  -0.51886  -0.04112
O57      0.35667   0.88258  -0.03835
O58     -0.51581   0.35800   0.46297
O59      0.86817   0.52245   0.46839
O60     -0.35329  -0.87296   0.46499
O61     -0.39951   0.39628   0.39791
O62     -0.26146   0.48363   0.42175
O63     -0.39300  -0.78801   0.41365
O64     -0.48653  -0.74170   0.42171
O65      0.79361   0.39681   0.41494
O66      0.74663   0.25776   0.42731
O67      0.39290  -0.39387   0.90737
O68      0.25271  -0.48656   0.92093
O69      0.39560   0.79521   0.91043
O70      0.48544   0.74372   0.92551
O71     -0.78822  -0.39023   0.90967
O72     -0.74202  -0.24987   0.92558
#
#_symmetry_space_group_name_H-M  P 63 M C
#_symmetry_Int_Tables_number  186
#
#   Starting Wyckoff positions:
#
#    1     2b     0.3333   0.6667   0.0923
#    2     6c     0.3912  -0.3912   0.2337
#    3    12d     0.2913   0.8332   0.1207
#    4    12d     0.3918  -0.5311   0.0343
#    5    12d    -0.3313   0.4793   0.4117
#
#   Coordination Sequence :
#
# PCOD1531709 V3B19O36        R =  0.0133  186
#   5
#   2  6 12 12 12
#    3   6   6   6   0   0   0   0   0   0
#    5   6   6   4   0   0   0   0   0   0
#    3   7   6   4   1   0   0   0   0   0
#    3   5   7   5   1   0   0   0   0   0
#    3   5   6   6   1   0   0   0   0   0
#
#_framework_density    7.21
#
