data_PCOD1530639
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB5O10         PCOD1530639 R =  0.0112
Probable space group: P 61 2 2
;
_chemical_formula_sum  "V B5 O10"
_cell_formula_units_Z    6
_cell_length_a         17.7041
_cell_length_b         17.7041
_cell_length_c         18.9947
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5155.94
_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      0.04275   0.09569   0.25102
B2      0.89735   0.95655   0.57874
B3      0.04744   0.94407   0.90859
B4      0.96287   0.90559   0.74542
B5      0.10076   0.04634   0.07954
B6      0.95677   0.05352   0.40653
V7     -0.05103  -0.10909   0.24805
V8      0.10454   0.05275  -0.41690
V9     -0.04906   0.05591  -0.08439
V10      0.05793   0.10843  -0.25195
V11     -0.09670  -0.05237   0.08237
V12      0.05270  -0.05249   0.41647
B13      0.15469   0.18700   0.34667
B14     -0.18136  -0.02018   0.68326
B15      0.02884  -0.15593   0.01299
B16     -0.14950  -0.18042   0.84290
B17      0.17609   0.02837   0.18429
B18     -0.02768   0.15052   0.51133
B19      0.19038   0.16811  -0.01057
B20     -0.01356  -0.18086  -0.35150
B21     -0.16530   0.01929  -0.68360
B22     -0.18259  -0.16057  -0.51596
B23      0.01787   0.17964   0.15245
B24      0.16195  -0.01378  -0.18820
B25      0.07242  -0.13207   0.15333
B26      0.13282   0.20463   0.48582
B27     -0.19982  -0.06964  -0.17831
B28     -0.06949   0.13385   0.65173
B29     -0.12567  -0.20365  -0.01850
B30      0.20567   0.07944   0.32165
B31     -0.13737   0.06478   0.17980
B32      0.20440   0.14412  -0.14881
B33     -0.06929  -0.20512  -0.48647
B34      0.14054  -0.06963  -0.32141
B35     -0.20348  -0.13308   0.34726
B36      0.07261   0.20699   0.01691
O1     -0.01419   0.00748   0.25490
O2      0.07566   0.14276   0.31214
O3      0.05652   0.14025   0.18862
O4      0.85163   0.94009   0.64077
O5      0.98642   1.00683   0.57918
O6      0.85218   0.91884   0.51797
O7      0.00900   0.99458   0.91263
O8      0.06732   0.91616   0.96969
O9      0.08399   0.93739   0.84675
O10      0.92733   0.85741   0.80549
O11      1.02442   0.99228   0.75123
O12      0.94991   0.86159   0.68295
O13      0.01731  -0.02135   0.06914
O14      0.13650   0.06504   0.14599
O15      0.15471   0.08883   0.02351
O16      1.01862   0.02857   0.40406
O17      0.93625   0.07693   0.46966
O18      0.91664   0.05971   0.34659
O19     -0.10068  -0.11047   0.16324
O20      0.00292  -0.10236   0.33200
O21      0.01037  -0.15393   0.20509
O22     -0.15143  -0.13674   0.29502
O23      0.11035   0.11215  -0.33646
O24      0.14649  -0.00821  -0.36903
O25      0.10082  -0.00386  -0.49851
O26      0.14821   0.15431  -0.46741
O27     -0.01349   0.08911  -0.17598
O28     -0.09434   0.00448   0.00105
O29     -0.15758  -0.01354  -0.12314
O30      0.01429   0.15810  -0.03499
O31      0.15016   0.16011  -0.19046
O32     -0.00532   0.14785  -0.30040
O33     -0.13467  -0.15204   0.03106
O34     -0.14236   0.00484   0.13089
O35      0.15592   0.01910   0.37211
O36     -0.01134  -0.15789   0.46063
O37      0.15632   0.20876   0.41627
O38      0.21380   0.16078   0.32905
O39     -0.15193   0.06648   0.66791
O40     -0.19272  -0.03921   0.75397
O41      0.04701  -0.14676   0.08391
O42     -0.05589  -0.21635  -0.00575
O43     -0.20574  -0.15019   0.82711
O44     -0.14727  -0.20118   0.91244
O45      0.15056  -0.05670   0.16661
O46      0.19971   0.05163   0.25313
O47      0.05878   0.20998   0.49745
O48     -0.05097   0.14415   0.58104
O49      0.21537   0.17015  -0.07965
O50      0.15554   0.21938   0.00874
O51     -0.03701  -0.20423  -0.42053
O52      0.07156  -0.15267  -0.33175
O53     -0.16992   0.03631  -0.75372
O54     -0.21930  -0.06447  -0.65937
O55     -0.15048  -0.21279  -0.49250
O56     -0.20138  -0.16272  -0.58627
O57     -0.06815   0.14817   0.17075
O58      0.04246   0.20507   0.08399
O59      0.21060   0.07224  -0.16782
O60      0.16953  -0.04110  -0.25416
#
#_symmetry_space_group_name_H-M  P 61 2 2
#_symmetry_Int_Tables_number  178
#
#   Starting Wyckoff positions:
#
#    1     6b     0.0506   0.1013   0.2500
#    2     6b    -0.0521  -0.1042   0.2500
#    3    12c     0.1639   0.2028   0.3269
#    4    12c     0.0683  -0.1378   0.1559
#
#   Coordination Sequence :
#
# PCOD1530639 VB5O10          R =  0.0112  178
#   4
#   6  6 12 12
#    3   8  12  10  10  12  12  12  12   0
#    5  14  12  12  12  12  12  12  12   0
#    3   6  12  12  11  11  12  12  12   0
#    3   8  12  12  10  11  11  12  12   0
#
#_framework_density    6.98
#
