data_PCOD1534143
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB19O31        PCOD1534143 R =  0.0100
Probable space group: P 4 M M
;
_chemical_formula_sum  "V B19 O31"
_cell_formula_units_Z    2
_cell_length_a         19.8849
_cell_length_b         19.8849
_cell_length_c         19.3178
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7638.45
_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      0.49697   0.00743   0.81719
B2     -0.00345   0.50431   0.82179
V3      0.50024  -0.00306   0.65496
V4     -0.00029   0.50322   0.65761
B5      0.62618  -0.00711   0.84046
B6     -0.63260  -0.00058   0.84445
B7     -0.00017   0.63276   0.84270
B8      0.00482  -0.62292   0.83943
B9      0.10893  -0.67804   0.77038
B10     -0.10113   0.68261   0.76863
B11      0.68333   0.09648   0.76790
B12     -0.68309  -0.10635   0.77713
B13      0.10696   0.68087   0.77214
B14     -0.10165  -0.67736   0.77272
B15      0.67713  -0.10542   0.77054
B16     -0.68344   0.10197   0.77228
B17      0.81746   0.09725   0.75401
B18     -0.81079  -0.10142   0.75869
B19     -0.09947   0.81537   0.74341
B20      0.09954  -0.81173   0.74921
B21      0.81027  -0.09122   0.74790
B22     -0.81576   0.09153   0.75391
B23     -0.08765  -0.81266   0.75793
B24      0.08937   0.81511   0.75562
B25      0.82250   0.00675   0.65353
B26     -0.81871  -0.00856   0.66032
B27     -0.00045   0.82706   0.65270
B28      0.00451  -0.82432   0.65670
B29     -0.08844   0.37261   0.64987
B30      0.09131  -0.36892   0.64846
B31     -0.37147  -0.08231   0.64277
B32      0.37190   0.08431   0.64805
B33     -0.08381  -0.37198   0.64482
B34      0.09130   0.37576   0.64935
B35     -0.37178   0.08971   0.64317
B36      0.36693  -0.08318   0.64737
B37     -0.28868   0.00713   0.58620
B38      0.28782   0.00251   0.58731
B39      0.00239  -0.28613   0.59130
B40      0.00302   0.29000   0.59787
O1      0.49690   0.01806   0.74693
O2      0.55743  -0.00327   0.84986
O3      0.43627   0.00317   0.85106
O4     -0.01251   0.50175   0.75144
O5     -0.00786   0.56500   0.85549
O6      0.00946   0.44463   0.85510
O7      0.43613   0.06082   0.63741
O8      0.43416  -0.06650   0.64403
O9      0.56264  -0.06580   0.62838
O10      0.56499   0.06149   0.64220
O11     -0.06423   0.43741   0.64855
O12      0.06341   0.43851   0.64146
O13      0.06478   0.56717   0.64466
O14     -0.06262   0.56440   0.62702
O15      0.65668   0.04761   0.81020
O16      0.65176  -0.06998   0.82585
O17     -0.65912  -0.06162   0.82554
O18     -0.66529   0.05690   0.82300
O19     -0.05612   0.66751   0.82057
O20      0.06135   0.65237   0.81688
O21      0.06213  -0.65546   0.81744
O22     -0.05644  -0.64431   0.81456
O23      0.11741  -0.74653   0.76408
O24      0.11984  -0.63923   0.71234
O25     -0.11506   0.74952   0.75737
O26     -0.10243   0.64030   0.71220
O27      0.75150   0.10819   0.77227
O28      0.65171   0.11138   0.70646
O29     -0.74989  -0.12382   0.78303
O30     -0.65781  -0.10212   0.71103
O31      0.10804   0.75006   0.77028
O32      0.12025   0.64839   0.71073
O33     -0.09968  -0.74652   0.77423
O34     -0.11867  -0.64841   0.71042
O35      0.74591  -0.10970   0.76518
O36      0.64205  -0.10322   0.70912
O37     -0.75102   0.11360   0.76363
O38     -0.64443   0.10552   0.71361
O39      0.82999   0.06415   0.69285
O40      0.86608   0.14005   0.77903
O41     -0.81251  -0.06827   0.69622
O42     -0.86803  -0.13499   0.77877
O43     -0.06190   0.83002   0.68553
O44     -0.13904   0.86633   0.76931
O45      0.06654  -0.82617   0.68850
O46      0.13522  -0.86466   0.77664
O47      0.82128  -0.05300   0.68974
O48     -0.82920   0.04786   0.70045
O49     -0.05017  -0.82809   0.70025
O50      0.05503   0.82810   0.69529
O51      0.77963   0.01035   0.59769
O52     -0.78000  -0.00087   0.60166
O53      0.00267   0.78291   0.59778
O54      0.00008  -0.77909   0.60275
O55     -0.05558   0.32506   0.61067
O56      0.06055  -0.31933   0.61012
O57     -0.32148  -0.05110   0.60556
O58      0.32102   0.06064   0.60628
O59     -0.05647  -0.31927   0.60796
O60      0.06172   0.32285   0.61465
O61     -0.32488   0.06541   0.59716
O62      0.32367  -0.05555   0.59952
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     2c     0.5000   0.0000   0.8182
#    2     2c     0.5000   0.0000   0.6606
#    3     4e     0.6502   0.0000   0.8580
#    4     8g     0.1088  -0.6832   0.7750
#    5     8g     0.8051   0.0919   0.7407
#    6     4e     0.8325   0.0000   0.6616
#    7     8g    -0.0919   0.3705   0.6399
#    8     4e    -0.3031   0.0000   0.5812
#
#   Coordination Sequence :
#
# PCOD1534143 VB19O31         R =  0.0100   99
#   8
#   2  2  4  8  8  4  8  4
#    3   8   6   6   8  16  20  18  20   0
#    5   8   6   4   8  16  20  18  20   0
#    3   6   8   7  11  14  17  20  17   0
#    3   6   7   8  10  11  15  18  18   0
#    3   6   9  10  12  14  12  12  18   0
#    3   6   6  11  14  12  12  12  15   0
#    3   7   7   6   8  13  18  20  18   0
#    3   5   6   8  11  12  13  18  18   0
#
#_framework_density    5.24
#
