data_PCOD1531195
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B24O41       PCOD1531195 R =  0.0024
Probable space group: I 4/M M M
;
_chemical_formula_sum  "V2 B24 O41"
_cell_formula_units_Z    2
_cell_length_a         15.9941
_cell_length_b         15.9941
_cell_length_c         12.8241
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3280.57
_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     -0.00197  -0.00045   0.36434
V2      0.00020  -0.00058   0.64496
V3      0.49953   0.49768   0.85275
V4      0.49830   0.49916   0.13453
B5      0.13320   0.13625   0.30189
B6     -0.13602  -0.13538   0.30095
B7     -0.13600   0.13551   0.30304
B8      0.13528  -0.13606   0.30595
B9     -0.13622  -0.13672  -0.29713
B10      0.13493   0.13643  -0.29491
B11      0.13520  -0.13767  -0.29580
B12     -0.13892   0.13715  -0.30872
B13      0.63716   0.63523   0.80087
B14      0.36392   0.36165   0.79395
B15      0.36331   0.63504   0.81533
B16      0.63482   0.36209   0.79907
B17      0.36382   0.36272   0.19608
B18      0.63580   0.63347   0.19762
B19      0.63450   0.36393   0.18973
B20      0.36572   0.63631   0.20431
B21     -0.08562   0.29623  -0.26984
B22      0.08422  -0.29808  -0.26338
B23     -0.29818  -0.08629  -0.27398
B24      0.29466   0.08220  -0.26333
B25      0.08459   0.29778   0.26578
B26     -0.08600  -0.29702   0.27324
B27      0.29665  -0.08612   0.27310
B28     -0.29763   0.08555   0.26934
B29      0.08324  -0.29677   0.27412
B30     -0.08405   0.29576   0.26488
B31      0.29395   0.08301   0.26814
B32     -0.29632  -0.08298   0.26422
B33     -0.08387  -0.29784  -0.26528
B34      0.08352   0.29755  -0.26566
B35     -0.29789   0.08289  -0.27260
B36      0.29576  -0.08644  -0.26337
B37      0.41827   0.79723   0.23657
B38      0.58258   0.20496   0.23683
B39      0.20444   0.41721   0.23585
B40      0.79620   0.58295   0.23499
B41      0.58356   0.79457   0.76491
B42      0.41451   0.20232   0.75740
B43      0.79661   0.41416   0.77430
B44      0.20516   0.58380   0.76597
B45      0.58329   0.20194   0.76199
B46      0.41483   0.79401   0.76958
B47      0.79844   0.58279   0.77109
B48      0.20398   0.41485   0.76172
B49      0.41391   0.20243   0.23733
B50      0.58662   0.79472   0.23509
B51      0.20422   0.58658   0.23723
B52      0.79553   0.41420   0.22868
O1     -0.02008  -0.00023   0.50484
O2      0.07641   0.08111   0.34311
O3     -0.08130  -0.08190   0.34911
O4     -0.08365   0.07856   0.34904
O5      0.07952  -0.07918   0.34554
O6     -0.07935  -0.08155   0.66191
O7      0.07928   0.08064   0.66306
O8      0.08110  -0.07995   0.66311
O9     -0.08112   0.07844   0.66221
O10      0.57622   0.57556   0.81155
O11      0.41915   0.41796   0.83591
O12      0.41883   0.57852   0.85681
O13      0.58026   0.41684   0.84571
O14      0.49334   0.48459   0.99360
O15      0.41907   0.41776   0.15167
O16      0.57894   0.57846   0.15635
O17      0.57914   0.41850   0.14428
O18      0.41857   0.57819   0.16151
O19      0.11272   0.21898   0.28942
O20      0.21419   0.11106   0.28576
O21     -0.11665  -0.21871   0.29365
O22     -0.21532  -0.10918   0.27693
O23     -0.21730   0.11366   0.28249
O24     -0.11085   0.21685   0.29027
O25      0.21829  -0.11525   0.29702
O26      0.11264  -0.21863   0.29870
O27     -0.21942  -0.11610  -0.29394
O28     -0.11228  -0.21798  -0.28045
O29      0.21418   0.11108  -0.26911
O30      0.11430   0.21944  -0.28696
O31      0.11284  -0.22036  -0.29113
O32      0.21504  -0.11486  -0.26923
O33     -0.11519   0.21910  -0.29835
O34     -0.21769   0.11262  -0.27965
O35      0.61370   0.71468   0.77315
O36      0.71912   0.61156   0.79007
O37      0.38560   0.27879   0.78970
O38      0.28134   0.38373   0.78586
O39      0.28182   0.61201   0.79825
O40      0.38701   0.71648   0.79943
O41      0.71544   0.38666   0.77937
O42      0.61232   0.27993   0.78767
O43      0.28312   0.38725   0.21568
O44      0.38578   0.28053   0.21042
O45      0.71820   0.61108   0.20795
O46      0.61359   0.71563   0.21134
O47      0.60957   0.28389   0.21227
O48      0.71602   0.38728   0.20623
O49      0.39066   0.71799   0.21441
O50      0.28305   0.61675   0.21897
O51     -0.00118   0.31081  -0.26565
O52     -0.14003   0.35734  -0.23823
O53      0.00020  -0.31456  -0.26652
O54      0.13977  -0.36127  -0.24331
O55     -0.31150  -0.00176  -0.26906
O56     -0.36186  -0.14043  -0.24982
O57      0.31059  -0.00205  -0.26656
O58      0.35974   0.13672  -0.24973
O59      0.00008   0.31265   0.26233
O60      0.13979   0.36261   0.25318
O61     -0.00133  -0.31001   0.26789
O62     -0.13995  -0.36165   0.25236
O63      0.30955  -0.00139   0.26681
O64      0.36181  -0.14050   0.25801
O65     -0.31309   0.00124   0.26388
O66     -0.36076   0.14145   0.24971
O67      0.13826  -0.35960   0.25001
O68     -0.14131   0.35766   0.24520
O69      0.35818   0.13885   0.25485
O70     -0.35748  -0.14043   0.24225
O71     -0.13998  -0.36250  -0.25862
O72      0.13678   0.36164  -0.24054
O73     -0.36171   0.13666  -0.24802
O74      0.35952  -0.14109  -0.24201
O75      0.50271   0.81126   0.24376
O76      0.49848   0.18835   0.24205
O77      0.19088   0.50185   0.23965
O78      0.81143   0.49845   0.23513
O79      0.49907   0.80882   0.76307
O80      0.49894   0.18751   0.75555
O81      0.81295   0.49825   0.76842
O82      0.19116   0.49955   0.75728
#
#_symmetry_space_group_name_H-M  I 4/M M M
#_symmetry_Int_Tables_number  139
#
#   Starting Wyckoff positions:
#
#    1     4e     0.0000   0.0000   0.3668
#    2    16m     0.1351   0.1351   0.3088
#    3    32o    -0.0943   0.3048  -0.3168
#
#   Coordination Sequence :
#
# PCOD1531195 V2B24O41        R =  0.0024  139
#   3
#   4 16 32
#    5  12  16  20  32  44  60  92 116 128
#    3   8  13  21  25  39  62  79 103 127
#    3   6  11  18  29  40  56  77  95 121
#
#_framework_density   15.85
#
