data_PCOD1531688
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1531688 R =  0.0083
Probable space group: P 63 C M
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    2
_cell_length_a         19.6475
_cell_length_b         19.6475
_cell_length_c          7.3092
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2443.52
_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
V1      0.33157   0.66665   0.34068
V2      0.66442   0.33425   0.83848
V3      0.33295   0.66624   0.84037
V4      0.66751   0.33346   0.33845
B5      0.16053   0.63491  -0.15145
B6     -0.64147  -0.47850  -0.16941
B7      0.47302  -0.15955  -0.16652
B8     -0.16092  -0.63766   0.35872
B9      0.63065   0.47180   0.34196
B10     -0.47566   0.16280   0.33794
B11     -0.63457  -0.16021   0.32914
B12      0.47002   0.62857   0.32581
B13      0.15715  -0.47789   0.34757
B14      0.63690   0.16182  -0.15790
B15     -0.48263  -0.64154  -0.16800
B16     -0.16314   0.47712  -0.14946
B17      0.07772   0.56939   0.13840
B18     -0.57132  -0.49274   0.11680
B19      0.49772  -0.07931   0.12889
B20     -0.08199  -0.56850   0.64960
B21      0.56225   0.48486   0.62968
B22     -0.48766   0.08221   0.62793
B23     -0.57584  -0.07839   0.62164
B24      0.48591   0.56959   0.62292
B25      0.07868  -0.49450   0.64474
B26      0.57291   0.08156   0.13589
B27     -0.49740  -0.57829   0.13159
B28     -0.08236   0.48725   0.14190
O1      0.33402   0.66862   0.59047
O2      0.40206   0.63172   0.34135
O3      0.23579   0.57704   0.34640
O4      0.33128   0.66465   0.09055
O5      0.33212   0.75959   0.33638
O6      0.66451   0.33132   0.58839
O7      0.66729   0.33646   1.08835
O8      0.66479   0.24138   0.84264
O9      0.75728   0.42734   0.83344
O10      0.57102   0.33305   0.83674
O11      0.24072   0.66776   0.84111
O12      0.42429   0.76059   0.84518
O13      0.32791   0.57086   0.83819
O14      0.66348   0.42433   0.34347
O15      0.57238   0.24280   0.33206
O16      0.75943   0.33170   0.34018
O17      0.12457   0.62695   0.01515
O18      0.11563   0.58004  -0.28205
O19     -0.62935  -0.50686  -0.00763
O20     -0.58936  -0.46677  -0.30836
O21      0.51117  -0.11827  -0.01095
O22      0.45607  -0.11823  -0.29251
O23     -0.12886  -0.62797   0.53106
O24     -0.11302  -0.58417   0.22908
O25      0.62104   0.50100   0.50519
O26      0.57628   0.45932   0.20847
O27     -0.50114   0.12782   0.50666
O28     -0.46596   0.11708   0.20936
O29     -0.62993  -0.11944   0.48652
O30     -0.57669  -0.11898   0.20191
O31      0.50372   0.62509   0.48865
O32      0.47191   0.58175   0.18763
O33      0.12082  -0.50792   0.51342
O34      0.10991  -0.47174   0.21700
O35      0.62932   0.12428   0.00639
O36      0.58571   0.11642  -0.29358
O37     -0.51079  -0.63294  -0.00212
O38     -0.47781  -0.59065  -0.30367
O39     -0.13110   0.49723   0.02313
O40     -0.11407   0.47417  -0.28009
O41     -0.00250   0.53466   0.12678
O42     -0.54313  -0.54371   0.13341
O43      0.53833   0.00129   0.13405
O44     -0.00189  -0.53581   0.63970
O45      0.52715   0.53024   0.63026
O46     -0.53287   0.00206   0.61540
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Starting Wyckoff positions:
#
#    1     4b     0.3333   0.6667   0.3394
#    2    12d     0.1670   0.6527  -0.1655
#    3    12d     0.0714   0.5745   0.1357
#
#   Coordination Sequence :
#
# PCOD1531688 V2B12O23        R =  0.0083  185
#   3
#   4 12 12
#    5  14  20  29  35  50  68  80   0   0
#    3   8  15  21  34  44  60  78   0   0
#    3   6  12  22  32  44  56  72   0   0
#
#_framework_density   11.46
#
