data_PCOD1531380
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1531380 R =  0.0127
Probable space group: P 4 M M
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    2
_cell_length_a         12.3798
_cell_length_b         12.3798
_cell_length_c         19.1776
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2939.17
_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      0.49779   0.00863   0.54432
B2      0.00935   0.49843   0.54680
B3      0.50007   0.01166   0.40252
B4      0.00339   0.50050   0.40357
B5      0.29676  -0.00094   0.60314
B6     -0.30669   0.00678   0.60310
B7     -0.00058   0.30004   0.60834
B8      0.00027  -0.30298   0.60994
B9      0.29366   0.00263   0.35254
B10     -0.29255   0.00374   0.35504
B11     -0.00171   0.29434   0.35488
B12      0.00300  -0.29143   0.35540
B13     -0.17400  -0.17014   0.37921
B14      0.17673   0.17693   0.37948
B15      0.18058  -0.17618   0.37976
B16     -0.18430   0.18598   0.38562
V17     -0.14179  -0.14656   0.53870
V18      0.13270   0.13797   0.53458
V19      0.13247  -0.14221   0.53570
V20     -0.13655   0.13862   0.53657
O1      0.50027   0.02597   0.47369
O2      0.40061  -0.00137   0.57787
O3      0.58751   0.02514   0.58484
O4      0.00544   0.49687   0.47533
O5      0.00144   0.40472   0.58448
O6      0.00832   0.59491   0.58192
O7      0.40189   0.00589   0.36921
O8      0.59845   0.00112   0.36934
O9      0.00109   0.40363   0.36829
O10      0.00173   0.60014   0.37145
O11      0.23909   0.09361   0.59470
O12      0.23973  -0.09583   0.59446
O13     -0.26340  -0.09025   0.58154
O14     -0.24020   0.09582   0.59895
O15      0.09284   0.24074   0.59866
O16     -0.09582   0.24373   0.59868
O17     -0.09780  -0.25112   0.60082
O18      0.09138  -0.23907   0.60348
O19      0.23344   0.09598   0.34651
O20      0.23807  -0.09382   0.34909
O21     -0.23196  -0.08892   0.34753
O22     -0.23805   0.10088   0.35517
O23      0.09281   0.23541   0.35148
O24     -0.09808   0.23876   0.35558
O25     -0.09089  -0.23129   0.35258
O26      0.09862  -0.23499   0.34970
O27     -0.18953  -0.17619   0.45020
O28      0.18932   0.17960   0.45090
O29      0.18782  -0.18294   0.45130
O30     -0.19526   0.19542   0.45684
O31     -0.00462  -0.16267   0.50150
O32     -0.11885  -0.00489   0.51542
O33      0.12563  -0.00230   0.50403
O34     -0.00246   0.15684   0.49680
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     2c     0.5000   0.0000   0.5353
#    2     2c     0.5000   0.0000   0.4077
#    3     4e     0.3157   0.0000   0.6230
#    4     4e     0.2937   0.0000   0.3650
#    5     4d    -0.1920  -0.1920   0.3765
#    6     4d    -0.1330  -0.1330   0.5353
#
#   Coordination Sequence :
#
# PCOD1531380 V2B8O17         R =  0.0127   99
#   6
#   2  2  4  4  4  4
#    3   6  12  14  12  16  30  38  32   0
#    3   6   8  16  12  16  20  38  30   0
#    3   8  11  12  15  21  28  32  34   0
#    3   6  12  10  16  16  28  26  35   0
#    3   8   9  11  12  24  24  29  27   0
#    5   9   9  10  18  26  26  27  33   0
#
#_framework_density    6.80
#
