data_PCOD1531802
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B37O63       PCOD1531802 R =  0.0101
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V3 B37 O63"
_cell_formula_units_Z    1
_cell_length_a         14.7751
_cell_length_b         14.7751
_cell_length_c         19.0034
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3592.73
_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      0.00125  -0.00766   0.49981
V2      0.21836  -0.00671   0.50145
V3      0.00441   0.21045   0.50322
V4     -0.21969  -0.21936   0.49867
B5      0.17788   0.28553   0.61459
B6     -0.25788  -0.10818   0.62446
B7      0.09946  -0.16250   0.62090
B8      0.16241   0.25813  -0.61611
B9     -0.26197  -0.09849  -0.61889
B10      0.10081  -0.17249  -0.61528
B11      0.27391   0.16341  -0.61444
B12     -0.10574  -0.27890  -0.61448
B13     -0.14044   0.10636  -0.62682
B14      0.27717   0.17576   0.61077
B15     -0.10770  -0.27025   0.61652
B16     -0.16383   0.09543   0.62072
B17     -0.34460  -0.09676   0.73794
B18      0.09257  -0.23938   0.74580
B19      0.23669   0.33869   0.74620
B20     -0.33338  -0.10221  -0.74500
B21      0.10033  -0.23664  -0.74379
B22      0.23093   0.33374  -0.74028
B23     -0.09791  -0.33477  -0.74421
B24     -0.23493   0.09944  -0.74461
B25      0.33512   0.23499  -0.73984
B26     -0.10665  -0.33749   0.74441
B27     -0.23777   0.10182   0.74373
B28      0.33389   0.23441   0.74154
B29     -0.10818   0.09817   0.83795
B30     -0.10954  -0.21029   0.83962
B31      0.20808   0.10567   0.83805
B32     -0.11079   0.10389  -0.84275
B33     -0.10071  -0.20620  -0.84178
B34      0.20617   0.10712  -0.83620
B35      0.10574  -0.10447  -0.84083
B36     -0.21220  -0.10518  -0.84378
B37      0.10146   0.21168  -0.83729
B38      0.09798  -0.10571   0.83953
B39     -0.21816  -0.10880   0.83216
B40      0.10494   0.21151   0.83932
O1      0.09373  -0.00890   0.49885
O2      0.00224   0.08603   0.49886
O3     -0.09316  -0.09947   0.49914
O4      0.17150  -0.10609   0.57008
O5      0.26615   0.09575   0.56836
O6      0.17166  -0.10885   0.43422
O7      0.27222   0.09235   0.43246
O8      0.10270   0.28415   0.57130
O9     -0.08882   0.16535   0.57600
O10      0.11397   0.27112   0.44132
O11     -0.07889   0.17469   0.42453
O12     -0.26950  -0.17122   0.56836
O13     -0.17620  -0.27880   0.56471
O14     -0.27110  -0.16704   0.43287
O15     -0.17823  -0.27484   0.42842
O16      0.21677   0.22098   0.59838
O17      0.19640   0.33185   0.67969
O18     -0.18044  -0.00479   0.62121
O19     -0.33726  -0.12967   0.67122
O20     -0.00415  -0.19622   0.60866
O21      0.12783  -0.19547   0.68022
O22      0.19403   0.18539  -0.61151
O23      0.18708   0.32131  -0.67421
O24     -0.17801   0.00127  -0.61646
O25     -0.31966  -0.13390  -0.67959
O26     -0.00278  -0.20393  -0.60550
O27      0.13176  -0.19789  -0.67671
O28      0.33325   0.19312  -0.67458
O29     -0.13349  -0.33156  -0.67760
O30     -0.18425   0.13347  -0.68079
O31      0.32751   0.19600   0.67455
O32     -0.13909  -0.32320   0.67931
O33     -0.19156   0.13236   0.67838
O34     -0.32634   0.00412   0.74453
O35     -0.30235  -0.12885   0.79065
O36     -0.00737  -0.32432   0.74745
O37      0.12129  -0.17044   0.80133
O38      0.31834   0.31864   0.74924
O39      0.16526   0.30012   0.80038
O40     -0.31760  -0.00194  -0.74725
O41     -0.29864  -0.13410  -0.80194
O42      0.00101  -0.32205  -0.74891
O43      0.12947  -0.16344  -0.79683
O44      0.31410   0.31613  -0.74230
O45      0.16142   0.29756  -0.79567
O46     -0.12451  -0.28837  -0.79700
O47     -0.17237   0.13068  -0.80360
O48      0.29310   0.16515  -0.79497
O49     -0.13326  -0.29940   0.80232
O50     -0.17019   0.12512   0.79963
O51      0.29303   0.16151   0.79483
O52     -0.14788  -0.00684   0.84978
O53     -0.00214   0.16580   0.83796
O54     -0.00601  -0.13797   0.85053
O55     -0.18273  -0.17876   0.83708
O56      0.16824  -0.00046   0.84288
O57      0.14555   0.14739   0.85319
O58     -0.14850  -0.00019  -0.85657
O59     -0.00468   0.17136  -0.84147
O60      0.00268  -0.14325  -0.85917
O61     -0.16828  -0.16805  -0.84574
O62      0.17000   0.00202  -0.84313
O63      0.13996   0.14529  -0.84942
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     3g     0.2411   0.0000   0.5000
#    3    12l     0.1599   0.2708   0.6117
#    4    12l    -0.3506  -0.1084   0.7547
#    5    12l    -0.1021   0.0982   0.8299
#
#   Coordination Sequence :
#
# PCOD1531802 V3B37O63        R =  0.0101  189
#   5
#   1  3 12 12 12
#    3  12  12  12   0   0   0   0   0   0
#    5  10  12   8   4   0   0   0   0   0
#    3   7  11  11   6   1   0   0   0   0
#    3   4   8  11   8   4   1   0   0   0
#    3   5   6   7   7   6   4   1   0   0
#
#_framework_density   11.13
#
