data_PCOD1530355
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1530355 R =  0.0128
Probable space group: I 41 M D
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    4
_cell_length_a         18.4182
_cell_length_b         18.4182
_cell_length_c         14.6708
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4976.78
_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      0.83616   0.14614   0.14993
B2      0.16141   0.85608   0.14109
B3      0.85245   0.34127   0.39673
B4      0.14181   0.66452   0.39167
B5      0.85097   0.85246   0.14177
B6      0.15080   0.15407   0.13439
B7      0.84811   0.65332   0.39069
B8      0.14684   0.34289   0.39431
B9      0.32666   0.64091   0.65157
B10      0.65599   0.35402   0.64586
B11      0.35600   0.83658   0.89497
B12      0.64443   0.16153   0.89856
B13      0.34533   0.34397   0.63968
B14      0.64805   0.64952   0.64149
B15      0.34750   0.15325   0.88945
B16      0.65044   0.84501   0.89669
V17     -0.00033   0.40213   0.46563
V18     -0.00225  -0.40597   0.45360
V19     -0.40207   0.50346   0.71427
V20      0.40897   0.49785   0.69678
V21      0.49970   0.90652   0.96453
V22      0.49493   0.09784   0.96176
V23      0.10056   0.00393   0.20645
V24      0.90161   0.00171   0.20601
B25      0.22229   0.35188   0.55386
B26     -0.22830  -0.35552   0.54650
B27     -0.36010   0.72949   0.79693
B28      0.34524   0.28194   0.80530
B29      0.21268  -0.34417   0.55352
B30     -0.22552   0.34981   0.55215
B31     -0.34791   0.28293   0.80786
B32      0.34645   0.71305   0.80976
B33      0.72209   0.85212   1.05630
B34      0.27125   0.14311   1.04484
B35      0.14181   0.22746   0.29419
B36      0.85291  -0.22209   0.29953
B37      0.71518   0.15779   1.06024
B38      0.28302   0.84729   1.05290
B39      0.15027  -0.21772   0.29913
B40      0.86373   0.21717   0.31069
B41      0.07997   0.11447   0.36523
B42     -0.07509  -0.11422   0.36517
B43     -0.11727   0.57298   0.60902
B44      0.11916   0.43013   0.61979
B45      0.06651  -0.11569   0.35827
B46     -0.06317   0.11125   0.36766
B47     -0.12071   0.42709   0.61648
B48      0.11246   0.56897   0.60877
B49      0.57590   0.61907   0.87018
B50      0.42942   0.38674   0.86192
B51      0.37653   0.07088   0.11796
B52      0.61376  -0.07129   0.12041
B53      0.56882   0.38478   0.86969
B54      0.43768   0.61090   0.85326
B55      0.38259  -0.06394   0.11080
B56      0.61273   0.07229   0.11830
O1      0.85554   0.07393   0.14170
O2      0.84685   0.18453   0.22913
O3      0.78554   0.17049   0.08764
O4      0.14310   0.92844   0.14504
O5      0.15233   0.80747   0.21126
O6      0.21137   0.83713   0.07537
O7      0.84285   0.28627   0.33412
O8      0.91999   0.37349   0.39871
O9      0.80163   0.34770   0.46496
O10      0.06872   0.64886   0.39824
O11      0.18810   0.66157   0.46529
O12      0.16042   0.71027   0.32116
O13      0.88827   0.91739   0.14105
O14      0.85521   0.80203   0.21079
O15      0.79377   0.84626   0.08160
O16      0.12414   0.08441   0.13880
O17      0.14978   0.20060   0.20753
O18      0.20247   0.16536   0.06792
O19      0.84141   0.70721   0.32566
O20      0.91371   0.61750   0.39325
O21      0.79643   0.64979   0.45845
O22      0.07636   0.36773   0.39799
O23      0.19189   0.34260   0.46915
O24      0.16196   0.29545   0.32358
O25      0.34529   0.56858   0.65775
O26      0.32468   0.68522   0.72697
O27      0.28467   0.66057   0.57755
O28      0.63135   0.42461   0.64984
O29      0.70314   0.33819   0.57536
O30      0.65626   0.30842   0.72002
O31      0.42829   0.85145   0.91063
O32      0.34096   0.78587   0.82876
O33      0.30567   0.84406   0.96378
O34      0.57461   0.13499   0.90230
O35      0.69105   0.16098   0.97175
O36      0.65910   0.21058   0.82983
O37      0.37004   0.41429   0.64714
O38      0.29222   0.33180   0.57510
O39      0.34713   0.29844   0.71384
O40      0.61032   0.58493   0.64361
O41      0.64718   0.69918   0.71188
O42      0.70173   0.65554   0.57632
O43      0.41841   0.12962   0.89186
O44      0.33428   0.21163   0.83302
O45      0.29798   0.14075   0.95756
O46      0.58282   0.87585   0.90689
O47      0.69952   0.84514   0.96718
O48      0.66007   0.79777   0.82482
O49      0.06752   0.41026   0.55705
O50     -0.06488   0.40413   0.56109
O51     -0.02255   0.49699   0.43895
O52     -0.05913  -0.40584   0.55679
O53      0.07162  -0.43379   0.53028
O54     -0.49389   0.48963   0.66890
O55     -0.39868   0.56751   0.81047
O56     -0.42256   0.43628   0.80304
O57      0.42370   0.44021   0.79714
O58      0.43775   0.57182   0.77350
O59      0.52662   0.99986   0.93893
O60      0.55449   0.90941   1.06887
O61      0.42520   0.94268   1.03418
O62      0.42421   0.07831   1.04658
O63      0.55762   0.08584   1.05765
O64      0.10836   0.06364   0.30648
O65      0.07321  -0.06636   0.28855
O66      0.00515   0.02947   0.19504
O67      0.91159  -0.05984   0.30358
O68      0.91666   0.07296   0.29135
O69      0.18327   0.39152   0.61634
O70     -0.17950  -0.38559   0.60678
O71     -0.39436   0.68743   0.86166
O72      0.38027   0.33039   0.86165
O73      0.16741  -0.38054   0.61271
O74     -0.18349   0.38660   0.61468
O75     -0.38463   0.32624   0.86910
O76      0.39244   0.67012   0.86044
O77      0.67465   0.88556   1.11561
O78      0.31389   0.11179   1.11131
O79      0.10764   0.18349   0.35701
O80      0.87999  -0.17394   0.36307
O81      0.67137   0.11874   1.11867
O82      0.32790   0.88510   1.11113
O83      0.11264  -0.17445   0.35939
O84      0.90425   0.17859   0.37325
O85      0.00879   0.10627   0.39237
O86     -0.00352  -0.12531   0.38920
O87     -0.12463   0.50079   0.63131
O88      0.12376   0.50156   0.64740
O89      0.50420   0.61476   0.89660
O90      0.49787   0.37266   0.89551
O91      0.36947   0.00170   0.15300
O92      0.62343   0.00083   0.14206
#
#_symmetry_space_group_name_H-M  I 41 M D
#_symmetry_Int_Tables_number  109
#
#   Starting Wyckoff positions:
#
#    1    16c     0.8478   0.1503   0.1574
#    2     8b     0.0000   0.4079   0.4381
#    3    16c     0.2514   0.3975   0.5489
#    4    16c     0.0831   0.1258   0.3553
#
#   Coordination Sequence :
#
# PCOD1530355 V2B12O23        R =  0.0128  109
#   4
#  16  8 16 16
#    3   7  11  16  22  30  44  62  81  95
#    5   8  10  14  22  32  46  65  80  91
#    3   5  11  15  20  29  39  59  77  97
#    3   6   9  13  18  28  41  56  79  88
#
#_framework_density   11.25
#
