data_PCOD1530705
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B31O54       PCOD1530705 R =  0.0131
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V3 B31 O54"
_cell_formula_units_Z    1
_cell_length_a         17.6286
_cell_length_b         17.6286
_cell_length_c         14.1777
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3815.68
_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     -0.00051  -0.00052   0.47281
V2      0.10395  -0.10041   0.49373
V3      0.09702   0.20217   0.50089
V4     -0.20450  -0.10939   0.49921
B5      0.17880   0.16645   0.32259
B6     -0.16417   0.00669   0.31522
B7     -0.01349  -0.17282   0.30871
B8      0.17548   0.16211  -0.32155
B9     -0.16171   0.00716  -0.31619
B10     -0.00808  -0.17369  -0.31966
B11     -0.17477  -0.18410   0.31272
B12     -0.01549   0.16809   0.31762
B13      0.18036   0.01146   0.31186
B14     -0.16667  -0.17987  -0.31579
B15     -0.01502   0.17075  -0.31773
B16      0.17862   0.00787  -0.32116
B17      0.17929   0.21873   0.14435
B18     -0.21512  -0.03391   0.13444
B19      0.04113  -0.19556   0.13613
B20      0.17517   0.21179  -0.14125
B21     -0.22545  -0.04234  -0.13879
B22      0.03784  -0.19188  -0.14321
B23     -0.22695  -0.18343   0.13390
B24      0.03744   0.22565   0.13880
B25      0.18516  -0.05034   0.13612
B26     -0.22480  -0.18558  -0.13741
B27      0.04020   0.23163  -0.14028
B28      0.18108  -0.04440  -0.14187
B29     -0.21372  -0.28430  -0.00040
B30      0.27982   0.06204  -0.00064
B31     -0.06991   0.21826  -0.00182
B32      0.27303   0.20692   0.00256
B33     -0.06894  -0.29026  -0.00204
B34     -0.21542   0.06909  -0.00397
O1      0.05761  -0.02832   0.49449
O2      0.02676   0.08340   0.50210
O3     -0.08588  -0.05991   0.49580
O4      0.03156  -0.15944   0.39163
O5      0.17267  -0.03474   0.39256
O6      0.03300  -0.16184   0.59486
O7      0.17251  -0.03527   0.59586
O8      0.16669   0.19170   0.41088
O9      0.03319   0.20302   0.39788
O10      0.16584   0.19290   0.59246
O11      0.03217   0.20610   0.60111
O12     -0.19702  -0.04005   0.39694
O13     -0.20912  -0.17870   0.39764
O14     -0.19253  -0.03693   0.60017
O15     -0.20456  -0.17641   0.60086
O16      0.18089   0.08953   0.31666
O17      0.18288   0.20927   0.24017
O18     -0.08906   0.08672   0.31896
O19     -0.20688  -0.02350   0.23065
O20     -0.09384  -0.17783   0.30987
O21      0.01751  -0.18856   0.22668
O22      0.17911   0.08595  -0.32181
O23      0.18001   0.20192  -0.23685
O24     -0.08679   0.08788  -0.31727
O25     -0.20500  -0.02582  -0.23258
O26     -0.08504  -0.17176  -0.31612
O27      0.02225  -0.19166  -0.23833
O28     -0.21550  -0.18533   0.22970
O29      0.01727   0.20921   0.23298
O30      0.17716  -0.02572   0.22586
O31     -0.20710  -0.18335  -0.23201
O32      0.01896   0.21368  -0.23400
O33      0.18340  -0.02745  -0.23661
O34      0.10939   0.22253   0.10651
O35      0.24333   0.22264   0.08594
O36     -0.22172  -0.10897   0.09692
O37     -0.22103   0.02674   0.07951
O38      0.11674  -0.12634   0.10031
O39     -0.01872  -0.26027   0.07838
O40      0.10899   0.22373  -0.10633
O41      0.23704   0.21414  -0.08074
O42     -0.22703  -0.11479  -0.09977
O43     -0.22948   0.01979  -0.08431
O44      0.11032  -0.11928  -0.10714
O45     -0.02567  -0.25295  -0.08515
O46     -0.22503  -0.24700   0.07969
O47     -0.02719   0.21984   0.08011
O48      0.24965   0.01075   0.07894
O49     -0.22135  -0.24840  -0.08338
O50     -0.01969   0.23619  -0.08208
O51      0.24139   0.01919  -0.08359
O52     -0.15610  -0.31544   0.00321
O53      0.30396   0.14914   0.00580
O54     -0.15781   0.15780  -0.00798
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     3k     0.0960  -0.0960   0.5000
#    3    12o     0.1751   0.1723   0.2968
#    4    12o     0.1995   0.2228   0.1252
#    5     6l    -0.2345  -0.3143   0.0000
#
#   Coordination Sequence :
#
# PCOD1530705 V3B31O54        R =  0.0131  187
#   5
#   1  3 12 12  6
#    3  12  12  12  12  12   6  14  12   0
#    5  10  12  12  12  10  14  12  12   0
#    3   8  12  13  13  13  12  12  12   0
#    3   6  10  14  16  14  12  11  12   0
#    3   6   9  14  17  14  12  12  10   0
#
#_framework_density    8.91
#
