data_PCOD1530698
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B25O45       PCOD1530698 R =  0.0067
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V3 B25 O45"
_cell_formula_units_Z    1
_cell_length_a         19.9841
_cell_length_b         19.9841
_cell_length_c         11.7819
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4074.89
_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      0.32953   0.66758   0.47840
V2      0.41938  -0.42589   0.49766
V3      0.42082   0.85115   0.50002
V4     -0.85392  -0.42365   0.50350
B5     -0.83156  -0.30428   0.31001
B6      0.30710  -0.51732   0.30589
B7      0.51416   0.82280   0.31014
B8     -0.83435  -0.30244  -0.30577
B9      0.30723  -0.52637  -0.31128
B10      0.52381   0.83355  -0.31066
B11      0.30128   0.83094   0.30797
B12      0.51301  -0.31317   0.30411
B13     -0.82804  -0.51666   0.31142
B14      0.30346   0.83031  -0.30393
B15      0.52268  -0.30046  -0.31592
B16     -0.82256  -0.51664  -0.30808
B17      0.37623   0.88822   0.11145
B18     -0.88420  -0.50969   0.10929
B19      0.50930  -0.37581   0.10094
B20      0.37798   0.88908  -0.10594
B21     -0.87916  -0.50891  -0.10641
B22      0.50372  -0.37218  -0.11529
B23     -0.88365  -0.37501   0.10867
B24      0.50624   0.88040   0.10995
B25      0.37689  -0.50884   0.10558
B26     -0.88355  -0.37669  -0.10687
B27      0.50932   0.88470  -0.10603
B28      0.37261  -0.51083  -0.11053
O1      0.36931   0.74564   0.49938
O2      0.36849   0.62734   0.47237
O3      0.25149   0.62746   0.49805
O4      0.35935  -0.49843   0.39272
O5      0.48815  -0.36959   0.38601
O6      0.36654  -0.49424   0.61144
O7      0.48083  -0.35477   0.60304
O8      0.48634   0.85198   0.39109
O9      0.35675   0.85137   0.39008
O10      0.48564   0.85233   0.60998
O11      0.35557   0.85026   0.60906
O12     -0.85392  -0.35992   0.39221
O13     -0.85706  -0.49072   0.39540
O14     -0.85021  -0.35613   0.61079
O15     -0.85126  -0.48620   0.61440
O16     -0.85681  -0.32638   0.20053
O17     -0.77089  -0.23103   0.32845
O18      0.32939  -0.51982   0.19658
O19      0.24157  -0.51336   0.32662
O20      0.52715   0.85296   0.20220
O21      0.51078   0.75315   0.32628
O22     -0.86345  -0.32856  -0.19918
O23     -0.77044  -0.23031  -0.31733
O24      0.32284  -0.53738  -0.20140
O25      0.24180  -0.52207  -0.33233
O26      0.52895   0.85795  -0.20031
O27      0.53733   0.77383  -0.33242
O28      0.32421   0.85563   0.19869
O29      0.52312  -0.32950   0.19431
O30     -0.85902  -0.53062   0.20422
O31      0.32876   0.85908  -0.19677
O32      0.52584  -0.32371  -0.20725
O33     -0.84778  -0.52649  -0.19746
O34      0.34934   0.88209   0.00213
O35      0.44963   0.89964   0.12456
O36     -0.87039  -0.52795   0.00254
O37     -0.89921  -0.44990   0.12063
O38      0.52642  -0.34486  -0.00664
O39      0.45336  -0.45231   0.11224
O40      0.45290   0.90446  -0.11741
O41     -0.89577  -0.45033  -0.11975
O42      0.44427  -0.44701  -0.12751
O43     -0.87244  -0.34562   0.00024
O44      0.52535   0.87026   0.00175
O45      0.34554  -0.53081  -0.00127
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1d     0.3333   0.6667   0.5000
#    2     3k     0.4138  -0.4138   0.5000
#    3    12o    -0.8289  -0.3114   0.3205
#    4    12o     0.3699   0.8930   0.1231
#
#   Coordination Sequence :
#
# PCOD1530698 V3B25O45        R =  0.0067  187
#   4
#   1  3 12 12
#    3  12  12  12  12   6  14  12  12   0
#    5  10  12  12  10  14  12  12  12   0
#    3   8  12  12  14  13  12  12  11   0
#    3   5   9  15  17  14  11  11  12   0
#
#_framework_density    6.87
#
