data_PCOD1530373
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B32O53       PCOD1530373 R =  0.0087
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V2 B32 O53"
_cell_formula_units_Z    1
_cell_length_a         18.4384
_cell_length_b         18.4384
_cell_length_c         16.5799
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5636.75
_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     -0.00100   0.00474   0.10052
V2      0.00357  -0.00091   0.88602
B3      0.15563   0.00639   0.16797
B4     -0.15982  -0.00148   0.17002
B5     -0.00234   0.16121   0.16957
B6      0.00142  -0.15547   0.16798
B7     -0.16054  -0.00275  -0.16626
B8      0.16752   0.00442  -0.17198
B9      0.00181  -0.16312  -0.17954
B10      0.00191   0.16257  -0.16110
B11      0.12198  -0.22952  -0.13049
B12     -0.12035   0.22784  -0.12554
B13      0.23355   0.12487  -0.12061
B14     -0.22746  -0.12087  -0.12495
B15     -0.11716  -0.22168   0.11570
B16      0.11754   0.22630   0.12679
B17     -0.22643   0.11984   0.13107
B18      0.21903  -0.11567   0.12690
B19     -0.12218   0.22285   0.12729
B20      0.11950  -0.22078   0.12185
B21     -0.22198  -0.12191   0.12265
B22      0.22258   0.12511   0.12813
B23      0.12648   0.22409  -0.12186
B24     -0.12285  -0.22108  -0.12854
B25      0.22163  -0.12209  -0.12320
B26     -0.22269   0.12129  -0.11915
B27      0.07091   0.30025  -0.00154
B28     -0.07273  -0.30136  -0.00971
B29     -0.30267   0.07923   0.00552
B30      0.29644  -0.07104   0.00238
B31     -0.07619   0.30131   0.00028
B32      0.07339  -0.30081  -0.00579
B33      0.30440   0.07616   0.00439
B34     -0.29954  -0.06790   0.00176
O1      0.09684   0.00974   0.11710
O2     -0.09789   0.00187   0.12396
O3     -0.00445   0.10285   0.11782
O4      0.00393  -0.09175   0.12495
O5      0.01616  -0.01663  -0.00563
O6     -0.09489  -0.00644   0.87255
O7      0.09593   0.01255   0.84836
O8      0.00884  -0.09163   0.84187
O9     -0.00645   0.09766   0.87848
O10      0.19051  -0.05961   0.17157
O11      0.19582   0.06899   0.17413
O12     -0.20128   0.06045   0.17299
O13     -0.19411  -0.06778   0.17094
O14      0.06213   0.19880   0.17318
O15     -0.06582   0.20024   0.17572
O16     -0.06218  -0.19448   0.16287
O17      0.06486  -0.19481   0.17068
O18     -0.19977  -0.06606  -0.17235
O19     -0.19931   0.06081  -0.16034
O20      0.21032   0.06498  -0.16325
O21      0.19713  -0.06384  -0.16736
O22      0.06244  -0.20629  -0.17350
O23     -0.06632  -0.19280  -0.17262
O24     -0.05887   0.20562  -0.16560
O25      0.06993   0.19309  -0.16384
O26      0.17869  -0.18270  -0.11787
O27      0.11012  -0.28440  -0.07562
O28     -0.17727   0.18034  -0.11655
O29     -0.11207   0.28264  -0.06970
O30      0.18682   0.18198  -0.10787
O31      0.28846   0.11310  -0.06562
O32     -0.18321  -0.17980  -0.11229
O33     -0.27884  -0.10113  -0.06889
O34     -0.17854  -0.18043   0.10495
O35     -0.10158  -0.27589   0.06156
O36      0.17765   0.18341   0.11376
O37      0.10009   0.27879   0.07112
O38     -0.18089   0.17770   0.11799
O39     -0.28313   0.10896   0.07850
O40      0.17868  -0.17657   0.11073
O41      0.27553  -0.09948   0.07569
O42     -0.10591   0.27491   0.07059
O43      0.10067  -0.27077   0.06399
O44     -0.27709  -0.10156   0.07152
O45      0.27550   0.10644   0.07334
O46      0.10787   0.27916  -0.06972
O47     -0.10657  -0.27862  -0.07912
O48      0.27289  -0.10754  -0.06505
O49     -0.27643   0.11295  -0.06250
O50     -0.00255   0.31219  -0.00467
O51      0.00050  -0.31560  -0.01100
O52     -0.31247   0.00543   0.00247
O53      0.31048   0.00208  -0.00093
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     2g     0.0000   0.0000   0.1004
#    2     8s     0.1609   0.0000   0.2002
#    3    16u     0.1208  -0.2301  -0.1103
#    4     8p     0.0776   0.3030   0.0000
#
#   Coordination Sequence :
#
# PCOD1530373 V2B32O53        R =  0.0087  123
#   4
#   2  8 16  8
#    5  12  16   0   0   0   0   0   0   0
#    3   8  12  10   0   0   0   0   0   0
#    3   6   9   9   6   0   0   0   0   0
#    3   6   7   8   7   2   0   0   0   0
#
#_framework_density    6.03
#
