data_PCOD1530820
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B25O45       PCOD1530820 R =  0.0144
Probable space group: P 63/M M C
;
_chemical_formula_sum  "V3 B25 O45"
_cell_formula_units_Z    2
_cell_length_a         16.2816
_cell_length_b         16.2816
_cell_length_c         19.1925
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4406.15
_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      0.33164   0.66729   0.24191
B2      0.67501   0.33840   0.74433
V3      0.43854   0.88790   0.24058
V4     -0.88891  -0.44151   0.25465
V5      0.43386  -0.45392   0.25107
V6     -0.44913  -0.88733  -0.25239
V7      0.89714   0.45786  -0.24746
V8     -0.44125   0.44812  -0.25155
B9      0.85830   0.29304  -0.35382
B10     -0.30457   0.57383  -0.36789
B11     -0.57780  -0.86949  -0.37034
B12     -0.87078  -0.28852   0.14330
B13      0.29368  -0.57619   0.13037
B14      0.57813   0.87695   0.13789
B15      0.28599   0.84859   0.35992
B16      0.56513  -0.29951   0.36333
B17     -0.86516  -0.57547   0.36269
B18     -0.29592  -0.86271   0.85894
B19     -0.57026   0.29757   0.86356
B20      0.87503   0.58217   0.86794
B21     -0.87838  -0.31080   0.37079
B22      0.29222  -0.58209   0.37113
B23      0.56221   0.86272   0.35941
B24      0.86973   0.29649   0.85541
B25     -0.28853   0.58088   0.86223
B26     -0.57553  -0.86608   0.86679
B27     -0.30403  -0.87018  -0.36258
B28     -0.57321   0.29469  -0.36392
B29      0.85945   0.57539  -0.36459
B30      0.29486   0.87106   0.13338
B31      0.56597  -0.28979   0.14363
B32     -0.86299  -0.56431   0.13779
B33      0.21139   0.94409   0.32204
B34     -0.95624  -0.74173   0.31927
B35      0.73480  -0.21257   0.31897
B36     -0.21880  -0.95431   0.81603
B37      0.95158   0.74688   0.81566
B38     -0.73634   0.21485   0.80895
B39      0.94352   0.20489  -0.31496
B40     -0.73988  -0.95030  -0.32216
B41     -0.21393   0.74149  -0.31451
B42     -0.95426  -0.20397   0.18520
B43      0.74492   0.95284   0.18470
B44      0.20658  -0.73899   0.18647
B45     -0.21854  -0.95322  -0.31681
B46      0.94744   0.74176  -0.31680
B47     -0.74056   0.21106  -0.32363
B48      0.21080   0.95299   0.19002
B49     -0.95279  -0.73227   0.18785
B50      0.73729  -0.20886   0.18567
B51     -0.95274  -0.21540   0.31765
B52      0.73217   0.94731   0.31781
B53      0.20338  -0.74468   0.31801
B54      0.94551   0.20132   0.81687
B55     -0.73717  -0.94777   0.81122
B56     -0.20891   0.74784   0.81805
O1      0.39076   0.76100   0.22527
O2      0.36392   0.60544   0.25418
O3      0.23946   0.63916   0.25943
O4      0.76867   0.38548   0.76391
O5      0.63140   0.39175   0.74224
O6      0.62592   0.24125   0.74182
O7      0.54063   0.91236   0.18569
O8      0.34470   0.85847   0.30528
O9      0.50735   0.88028   0.31391
O10      0.38318   0.89457   0.15844
O11     -0.89345  -0.35852   0.19230
O12     -0.87352  -0.52797   0.30627
O13     -0.90140  -0.39607   0.33964
O14     -0.86929  -0.49761   0.17810
O15      0.36904  -0.51859   0.17267
O16      0.50999  -0.37519   0.32071
O17      0.36185  -0.53141   0.32254
O18      0.51464  -0.36193   0.19014
O19     -0.53150  -0.88320  -0.31528
O20     -0.38950  -0.90069  -0.32903
O21     -0.37681  -0.88825  -0.17923
O22     -0.51884  -0.87020  -0.18466
O23      0.88759   0.37396  -0.31529
O24      0.87607   0.52025  -0.31926
O25      0.90070   0.52700  -0.17026
O26      0.90662   0.37714  -0.18502
O27     -0.38633   0.51171  -0.33317
O28     -0.52808   0.35373  -0.30840
O29     -0.50479   0.36823  -0.17855
O30     -0.35992   0.52803  -0.18427
O31      0.92341   0.26212  -0.35606
O32      0.76393   0.22449  -0.35738
O33     -0.27311   0.66916  -0.35871
O34     -0.23295   0.55256  -0.37591
O35     -0.67315  -0.93663  -0.37231
O36     -0.55313  -0.77582  -0.38041
O37     -0.93470  -0.25664   0.13846
O38     -0.77608  -0.22247   0.13437
O39      0.26284  -0.67174   0.13795
O40      0.22510  -0.55108   0.12121
O41      0.67565   0.93305   0.13546
O42      0.54282   0.78035   0.13617
O43      0.26459   0.92053   0.36480
O44      0.21586   0.75824   0.37717
O45      0.66081  -0.26887   0.36308
O46      0.54082  -0.22988   0.36908
O47     -0.93560  -0.66955   0.36600
O48     -0.77481  -0.55477   0.38091
O49     -0.26897  -0.93069   0.86178
O50     -0.22575  -0.76863   0.85549
O51     -0.66337   0.27381   0.85291
O52     -0.55633   0.22432   0.88368
O53      0.93793   0.67841   0.86368
O54      0.78093   0.55718   0.87212
O55     -0.94064  -0.27821   0.35848
O56      0.25743  -0.67875   0.36788
O57      0.65717   0.93064   0.36070
O58      0.92880   0.25855   0.86089
O59     -0.26175   0.67575   0.86463
O60     -0.66963  -0.93511   0.86010
O61     -0.27183  -0.93423  -0.36308
O62     -0.66814   0.26752  -0.36910
O63      0.92883   0.67006  -0.36364
O64      0.26619   0.93699   0.14373
O65      0.66192  -0.25968   0.14137
O66     -0.93507  -0.65687   0.14532
O67      0.24627   0.97964   0.25672
O68      0.11507   0.87933   0.32473
O69     -0.98665  -0.73292   0.25401
O70     -0.89237  -0.77447   0.31936
O71      0.72911  -0.24552   0.25183
O72      0.76373  -0.11703   0.32437
O73     -0.25466  -0.98141   0.74942
O74     -0.12148  -0.89409   0.81949
O75      0.88725   0.77866   0.81901
O76      0.97755   0.73645   0.74940
O77     -0.76552   0.11939   0.81449
O78     -0.73505   0.24751   0.74241
O79      0.97909   0.23671  -0.24885
O80      0.87809   0.10913  -0.31974
O81     -0.77036  -0.88479  -0.32627
O82     -0.72697  -0.97356  -0.25542
O83     -0.11825   0.77186  -0.31954
O84     -0.24633   0.74006  -0.24775
O85     -0.98526  -0.24285   0.25055
O86     -0.88561  -0.10896   0.18545
O87      0.73136   0.97773   0.25066
O88      0.77723   0.88877   0.18325
O89      0.24206  -0.73437   0.25234
O90      0.11194  -0.76346   0.18368
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.2500
#    2     6h     0.4555   0.9110   0.2500
#    3    24l     0.8853   0.3251  -0.3949
#    4    24l     0.2376   0.9696   0.3105
#
#   Coordination Sequence :
#
# PCOD1530820 V3B25O45        R =  0.0144  194
#   4
#   2  6 24 24
#    3  12  12   0   0   0   0   0   0   0
#    5  10   8   4   0   0   0   0   0   0
#    3   7   9   6   2   0   0   0   0   0
#    3   4   5   7   6   2   0   0   0   0
#
#_framework_density   12.71
#
