data_PCOD1530941
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B8O17        PCOD1530941 R =  0.0101
Probable space group: P 4 M M
;
_chemical_formula_sum  "V2 B8 O17"
_cell_formula_units_Z    2
_cell_length_a         12.0315
_cell_length_b         12.0315
_cell_length_c         19.4162
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2810.65
_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      0.50264   0.00093   0.88127
B2      0.00073   0.50825   0.88237
B3      0.49907  -0.00445   0.74027
B4     -0.00947   0.49882   0.74179
B5      0.28552  -0.00277   0.71906
B6     -0.28917   0.00132   0.72139
B7      0.00131   0.28755   0.72121
B8      0.00506  -0.29258   0.72644
B9     -0.21203   0.50886   0.92302
B10      0.20978   0.49671   0.92835
B11      0.49067  -0.20644   0.93292
B12      0.51025   0.21184   0.92687
V13      0.14687   0.14385   0.81126
V14     -0.14454  -0.14361   0.81162
V15     -0.14146   0.14124   0.81236
V16      0.14103  -0.14062   0.81307
B17      0.30116   0.29213   0.90906
B18     -0.31253  -0.29798   0.89284
B19     -0.28661   0.29884   0.90831
B20      0.28766  -0.29354   0.91185
O1      0.49940  -0.00201   0.81084
O2      0.49152  -0.09429   0.91939
O3      0.51771   0.09950   0.91541
O4      0.00378   0.49877   0.81201
O5     -0.09940   0.52242   0.91493
O6      0.09643   0.49555   0.91990
O7      0.39833  -0.00804   0.70706
O8      0.59899  -0.00262   0.70618
O9     -0.00361   0.39965   0.70688
O10      0.00099   0.59736   0.70660
O11      0.24368   0.09613   0.74406
O12      0.23332  -0.09743   0.74262
O13     -0.23932  -0.09532   0.74369
O14     -0.24903   0.09803   0.75063
O15      0.09957   0.24877   0.74880
O16     -0.09494   0.24006   0.74613
O17     -0.09310  -0.24765   0.75021
O18      0.10124  -0.25974   0.75945
O19     -0.25204   0.40225   0.92904
O20     -0.28170   0.59317   0.90247
O21      0.26701   0.39841   0.92338
O22      0.26500   0.59492   0.91727
O23      0.38869  -0.25729   0.93568
O24      0.58324  -0.26538   0.91331
O25      0.40709   0.26060   0.92649
O26      0.60204   0.27527   0.91191
O27      0.00281   0.14361   0.84334
O28      0.15421   0.00182   0.84605
O29      0.23635   0.22359   0.86966
O30     -0.15209  -0.00115   0.84604
O31     -0.00189  -0.14351   0.84631
O32     -0.23536  -0.22274   0.86936
O33     -0.21585   0.22852   0.87422
O34      0.22821  -0.23133   0.86568
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     2c     0.5000   0.0000   0.8816
#    2     2c     0.5000   0.0000   0.7410
#    3     4e     0.2888   0.0000   0.6966
#    4     4f    -0.2391   0.5000   0.9180
#    5     4d     0.1543   0.1543   0.8103
#    6     4d     0.3104   0.3104   0.9183
#
#   Coordination Sequence :
#
# PCOD1530941 V2B8O17         R =  0.0101   99
#   6
#   2  2  4  4  4  4
#    3   6   8  16  20  28  32  32  40   0
#    3   6  12  14  22  22  30  40  38   0
#    3   8  11  17  19  27  32  35  39   0
#    3   6  14  17  23  27  29  38  41   0
#    5   9  13  16  21  29  33  34  37   0
#    3   8  13  18  23  26  31  38  39   0
#
#_framework_density    7.12
#
