data_PCOD1534552
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B24O41       PCOD1534552 R =  0.0123
Probable space group: I 4/M M M
;
_chemical_formula_sum  "V2 B24 O41"
_cell_formula_units_Z    2
_cell_length_a         16.4657
_cell_length_b         16.4657
_cell_length_c         21.8134
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5914.02
_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     -0.00129   0.00829   0.58439
V2     -0.00107   0.00187   0.41791
V3      0.49880   0.50285   0.08152
V4      0.49293   0.50363   0.91630
B5     -0.00263   0.16629   0.36913
B6      0.00277  -0.16856   0.36925
B7     -0.16711  -0.00468   0.37284
B8      0.16952   0.00019   0.37068
B9      0.00141   0.16924  -0.36823
B10     -0.00025  -0.16972  -0.37354
B11      0.16329   0.00026  -0.36127
B12     -0.16659   0.00049  -0.37018
B13      0.49837   0.66884   0.86862
B14      0.50169   0.33341   0.87130
B15      0.33079   0.49792   0.87760
B16      0.66876   0.50528   0.86491
B17      0.49776   0.67051   0.12763
B18      0.50270   0.33146   0.12404
B19      0.66888   0.50204   0.13309
B20      0.33283   0.50074   0.12095
B21     -0.12616  -0.13349   0.30418
B22      0.13014   0.12500   0.30357
B23      0.13294  -0.13112   0.30753
B24     -0.13372   0.12700   0.30896
B25      0.13101   0.13520  -0.30086
B26     -0.12169  -0.13101  -0.30608
B27     -0.12844   0.12449  -0.30091
B28      0.12887  -0.14210  -0.31022
B29      0.37294   0.36948   0.81106
B30      0.63230   0.63059   0.80381
B31      0.63075   0.37541   0.80372
B32      0.37279   0.62289   0.80508
B33      0.62768   0.63032   0.19476
B34      0.37270   0.37169   0.18623
B35      0.37167   0.62964   0.19135
B36      0.63010   0.36701   0.19119
B37      0.08211   0.07614   0.19438
B38     -0.07731  -0.08271   0.19415
B39     -0.07763   0.07696   0.19967
B40      0.08104  -0.08312   0.19628
B41     -0.07685  -0.08248  -0.19279
B42      0.07544   0.07984  -0.19859
B43      0.07854  -0.08272  -0.20318
B44     -0.08259   0.07576  -0.18953
B45      0.57809   0.57641   0.69397
B46      0.42046   0.41976   0.69745
B47      0.41958   0.57764   0.69235
B48      0.57825   0.41849   0.69198
B49      0.42142   0.42118   0.29889
B50      0.57830   0.58103   0.30409
B51      0.58038   0.42072   0.30008
B52      0.42006   0.57959   0.30302
O1      0.00374   0.00129   0.50125
O2     -0.00023   0.11913   0.58094
O3     -0.00218  -0.10240   0.58894
O4      0.10945   0.00799   0.59044
O5     -0.11234   0.00866   0.58178
O6     -0.00346   0.11275   0.41795
O7      0.00087  -0.10907   0.41401
O8     -0.11184  -0.00160   0.42042
O9      0.10989   0.00324   0.41503
O10      0.49405   0.61380   0.08098
O11      0.50417   0.39198   0.08028
O12      0.60933   0.50727   0.08880
O13      0.38845   0.49887   0.07335
O14      0.50971   0.50362  -0.00151
O15      0.49170   0.61464   0.91677
O16      0.49523   0.39274   0.91572
O17      0.38294   0.50172   0.92732
O18      0.60286   0.50578   0.90409
O19      0.06586   0.16215   0.33274
O20     -0.07645   0.17302   0.33949
O21     -0.06692  -0.17664   0.33474
O22      0.07584  -0.17613   0.33885
O23     -0.16565  -0.07425   0.33749
O24     -0.17462   0.06761   0.34118
O25      0.17633   0.06973   0.33575
O26      0.17488  -0.07229   0.33931
O27      0.07515   0.17290  -0.33825
O28     -0.06654   0.16397  -0.33124
O29     -0.06795  -0.18030  -0.33705
O30      0.07380  -0.18378  -0.34590
O31      0.17006   0.06763  -0.32417
O32      0.16804  -0.07652  -0.33641
O33     -0.16239  -0.07251  -0.33927
O34     -0.17321   0.06870  -0.33362
O35      0.57116   0.66670   0.83723
O36      0.42912   0.67269   0.83303
O37      0.43073   0.32135   0.83874
O38      0.57276   0.33542   0.83777
O39      0.33174   0.42404   0.84748
O40      0.33331   0.56547   0.83995
O41      0.68244   0.57758   0.83494
O42      0.67692   0.43454   0.83168
O43      0.56968   0.66875   0.15995
O44      0.42768   0.67807   0.16188
O45      0.43030   0.32643   0.15570
O46      0.57272   0.32456   0.15827
O47      0.67552   0.57070   0.16911
O48      0.67297   0.42715   0.16142
O49      0.32929   0.42833   0.15322
O50      0.33536   0.56968   0.15684
O51     -0.11630  -0.12062   0.24229
O52      0.12444   0.11354   0.24108
O53      0.11895  -0.11783   0.24606
O54     -0.11820   0.11202   0.24800
O55      0.11211   0.13231  -0.23929
O56     -0.11003  -0.11753  -0.24447
O57     -0.12030   0.11190  -0.23891
O58      0.10892  -0.13088  -0.24937
O59      0.38689   0.39025   0.75078
O60      0.61608   0.61203   0.74338
O61      0.61659   0.38378   0.74179
O62      0.38151   0.61040   0.74297
O63      0.61359   0.62432   0.25692
O64      0.38676   0.38746   0.24732
O65      0.38449   0.61570   0.25283
O66      0.61727   0.37918   0.25286
O67      0.00182   0.09886   0.18895
O68      0.10089  -0.00393   0.18242
O69     -0.09707  -0.00218   0.18517
O70      0.00208  -0.10556   0.18389
O71      0.00283  -0.10253  -0.18057
O72     -0.10067  -0.00464  -0.17821
O73      0.09699  -0.00101  -0.20240
O74     -0.00255   0.09754  -0.18008
O75      0.49913   0.60003   0.68259
O76      0.59849   0.49779   0.67875
O77      0.40034   0.49771   0.67997
O78      0.49852   0.39568   0.68342
O79      0.50060   0.40031   0.31191
O80      0.39937   0.49957   0.31358
O81      0.60100   0.50077   0.30936
O82      0.49884   0.60057   0.31764
#
#_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   0.6040
#    2    16n     0.0000   0.1914   0.3939
#    3    16m    -0.1439  -0.1439   0.3133
#    4    16m     0.0701   0.0701   0.2045
#
#   Coordination Sequence :
#
# PCOD1534552 V2B24O41        R =  0.0123  139
#   4
#   4 16 16 16
#    5   8   8   4   0   0   0   0   0   0
#    3   6   8   4   4   0   0   0   0   0
#    3   5   4   5   4   4   0   0   0   0
#    3   5   4   1   4   4   4   0   0   0
#
#_framework_density    8.79
#
