data_PCOD1531222
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1531222 R =  0.0136
Probable space group: P 4
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    2
_cell_length_a         12.1361
_cell_length_b         12.1361
_cell_length_c         19.9791
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2942.62
_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      0.00284   0.47009   0.77368
B2      0.51946   0.00354   0.76945
B3      0.20467   0.46898   0.73485
B4     -0.19702  -0.46467   0.73905
B5     -0.47068   0.21393   0.72945
B6      0.46443  -0.20401   0.73165
V7     -0.34502  -0.62011   0.80906
V8      0.34242   0.62996   0.81281
V9      0.62280  -0.33669   0.80447
V10     -0.62472   0.34401   0.81305
B11      0.65482  -0.14335   0.91094
B12     -0.66094   0.12806   0.90045
B13      0.12044   0.65803   0.89709
B14     -0.14774  -0.66013   0.90682
B15     -0.00005   0.48111   0.90293
B16      0.50663  -0.00564   0.90214
B17      0.84952  -0.04496   0.93705
B18     -0.85489   0.04841   0.93385
B19      0.04293   0.85501   0.93004
B20     -0.04734  -0.85079   0.94154
O1      0.09125   0.46943   0.73043
O2      0.02692   0.44590   0.83933
O3     -0.08806   0.53275   0.75827
O4      0.47828  -0.09288   0.74333
O5      0.54007   0.01041   0.83707
O6      0.52198   0.10076   0.73424
O7      0.25518   0.56885   0.74743
O8      0.25498   0.37624   0.76050
O9     -0.25264  -0.56362   0.74476
O10     -0.25750  -0.37041   0.75175
O11     -0.56607   0.27432   0.73926
O12     -0.37572   0.26496   0.75175
O13      0.55888  -0.26755   0.73250
O14      0.37008  -0.25523   0.75457
O15     -0.22445  -0.66859   0.85609
O16     -0.36144  -0.47698   0.83774
O17     -0.48227  -0.64709   0.84437
O18      0.22021   0.63910   0.86669
O19      0.36227   0.48764   0.84229
O20      0.48390   0.65718   0.84143
O21      0.65283  -0.22379   0.86246
O22     -0.64628   0.23033   0.87237
O23      0.55819  -0.09353   0.93209
O24      0.74732  -0.07780   0.91510
O25     -0.76385   0.08090   0.89813
O26     -0.57564   0.06334   0.92360
O27      0.05327   0.57599   0.92186
O28      0.07687   0.76255   0.89617
O29     -0.08085  -0.75016   0.91752
O30     -0.10082  -0.55953   0.92279
O31      0.87777   0.06421   0.94103
O32      0.93258  -0.12196   0.93668
O33     -0.88229  -0.06103   0.93814
O34     -0.93676   0.12497   0.94438
#
#_symmetry_space_group_name_H-M  P 4
#_symmetry_Int_Tables_number   75
#
#   Starting Wyckoff positions:
#
#    1     2c     0.0000   0.5000   0.7864
#    2     4d     0.2116   0.4542   0.7245
#    3     4d    -0.3317  -0.6412   0.8167
#    4     4d     0.6785  -0.1381   0.8867
#    5     2c     0.0000   0.5000   0.9420
#    6     4d     0.8504  -0.0432   0.9362
#
#   Coordination Sequence :
#
# PCOD1531222 V2B8O17         R =  0.0136   75
#   6
#   2  4  4  4  2  4
#    3   6  12  16  20  22  30  34  42  42
#    3   8  11  17  20  25  30  36  38  43
#    5   9  12  16  21  27  33  36  36  41
#    3   8  12  15  21  26  30  36  39  45
#    3   6  10  16  18  24  30  32  40  42
#    3   5  11  19  22  24  28  34  42  46
#
#_framework_density    6.80
#
