data_PCOD1531554
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3BO9          PCOD1531554 R =  0.0143
Probable space group: P 6/M
;
_chemical_formula_sum  "V3 B O9"
_cell_formula_units_Z    4
_cell_length_a         11.6544
_cell_length_b         11.6544
_cell_length_c         19.2947
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2269.58
_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      0.33725   0.67058   0.30251
B2      0.66687   0.33395   0.30126
B3      0.66908   0.32274   0.70004
B4      0.33384   0.65727   0.70131
V5      0.49230   0.64336   0.41121
V6     -0.63963  -0.15209   0.41459
V7      0.15209  -0.49132   0.40984
V8     -0.49125  -0.64600   0.41312
V9      0.65243   0.15689   0.40960
V10     -0.15412   0.49432   0.41010
V11     -0.48741  -0.65384  -0.40728
V12      0.65168   0.14765  -0.41126
V13     -0.14892   0.48585  -0.41063
V14      0.48893   0.63692  -0.41040
V15     -0.65006  -0.16548  -0.40715
V16      0.14950  -0.50486  -0.40746
O1      0.44680   0.66170   0.32253
O2      0.21708   0.56249   0.32163
O3      0.34680   0.78795   0.32535
O4      0.65977   0.21623   0.32092
O5      0.78355   0.44483   0.32180
O6      0.55738   0.34055   0.32422
O7      0.66024   0.20537   0.67794
O8      0.78421   0.43346   0.67752
O9      0.56146   0.33615   0.68153
O10      0.44170   0.64761   0.67893
O11      0.21560   0.54876   0.68056
O12      0.34771   0.77770   0.68163
O13      0.31629   0.52913   0.42896
O14      0.53085   0.62189   0.50020
O15      0.46778   0.78080   0.43820
O16      0.50695   0.50225   0.38137
O17     -0.77995  -0.31759   0.43499
O18     -0.48904  -0.00225   0.38480
O19     -0.65567  -0.11226   0.50512
O20      0.00444  -0.48465   0.38111
O21      0.11209  -0.54694   0.50038
O22     -0.31794  -0.53503   0.43641
O23     -0.54263  -0.65655   0.50427
O24     -0.46253  -0.78477   0.43226
O25      0.79092   0.32132   0.43206
O26      0.64215   0.09797   0.49815
O27     -0.09940   0.53925   0.49929
O28     -0.31475  -0.54203  -0.43252
O29     -0.46259  -0.79176  -0.43160
O30     -0.49744  -0.50709  -0.38541
O31      0.78939   0.31233  -0.43410
O32      0.50294  -0.00963  -0.38993
O33     -0.00205   0.48720  -0.37415
O34      0.31402   0.52052  -0.42918
O35      0.45889   0.77143  -0.43432
O36     -0.78952  -0.32990  -0.42815
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.2747
#    2    12l     0.5263   0.6747   0.4021
#
#   Coordination Sequence :
#
# PCOD1531554 V3BO9           R =  0.0143  175
#   2
#   4 12
#    3   6  13  15  24  30  36  39  48  54
#    5   9  13  18  26  34  38  43  51  57
#
#_framework_density    7.05
#
