data_PCOD1531728
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B19O36       PCOD1531728 R =  0.0118
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V3 B19 O36"
_cell_formula_units_Z    1
_cell_length_a         18.1402
_cell_length_b         18.1402
_cell_length_c         11.7659
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3353.06
_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
V1      0.56702   0.43466   0.49380
V2      0.56312   0.12573   0.50130
V3     -0.13459   0.43345   0.50231
B4     -0.33737   0.32820   0.49523
B5      0.71002   0.57470   0.34718
B6     -0.56871   0.14411   0.35685
B7     -0.14121  -0.71189   0.35647
B8      0.71470   0.57443  -0.35774
B9     -0.57101   0.13922  -0.34621
B10     -0.14170  -0.71429  -0.35563
B11     -0.57293  -0.71333   0.35310
B12     -0.14944   0.56792   0.35040
B13      0.71504   0.14259   0.35633
B14     -0.56535  -0.71533  -0.35754
B15     -0.14421   0.57233  -0.35441
B16      0.71220   0.14009  -0.35578
B17     -0.69126   0.08285   0.50703
B18     -0.08202  -0.77703   0.50124
B19      0.77841   0.69767   0.49425
B20     -0.08683   0.69311   0.49195
B21      0.77943   0.08389   0.50028
B22     -0.69337  -0.78208   0.50021
O1      0.63273   0.50850   0.38239
O2      0.62347   0.37550   0.48049
O3      0.64288   0.50434   0.60071
O4      0.49022   0.36594   0.38703
O5      0.50036   0.36166   0.60558
O6      0.63866   0.13223   0.39376
O7      0.61774   0.24177   0.50854
O8      0.49626   0.12971   0.38806
O9      0.63309   0.12583   0.61283
O10      0.48932   0.12240   0.60953
O11     -0.25051   0.36900   0.50477
O12     -0.14235   0.50128   0.39364
O13     -0.13081   0.36514   0.39096
O14     -0.13878   0.50234   0.61254
O15     -0.12917   0.36384   0.61033
O16      0.73835   0.65325   0.39654
O17      0.77140   0.55400   0.31910
O18     -0.64510   0.09082   0.40980
O19     -0.55022   0.22583   0.33200
O20     -0.08774  -0.73698   0.40431
O21     -0.22216  -0.77584   0.32982
O22      0.77767   0.55928  -0.31908
O23      0.74016   0.65219  -0.40795
O24     -0.54653   0.22306  -0.32434
O25     -0.65158   0.08895  -0.39036
O26     -0.08687  -0.73904  -0.39933
O27     -0.22439  -0.77742  -0.33494
O28     -0.65268  -0.74369   0.39992
O29     -0.09463   0.64779   0.39392
O30      0.74108   0.08915   0.40135
O31     -0.64470  -0.74304  -0.40411
O32     -0.09320   0.64823  -0.40993
O33      0.73877   0.08736  -0.40214
O34     -0.73192   0.13009   0.50180
O35     -0.13297  -0.86471   0.50083
O36      0.86605   0.73397   0.49222
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     3k     0.5558   0.4442   0.5000
#    2     1f    -0.3333   0.3333   0.5000
#    3    12o     0.7029   0.5694   0.3312
#    4     6m    -0.7034   0.0784   0.5000
#
#   Coordination Sequence :
#
# PCOD1531728 V3B19O36        R =  0.0118  187
#   4
#   3  1 12  6
#    5   8   6   2   0   0   0   0   0   0
#    3  12   6   0   0   0   0   0   0   0
#    3   6   7   4   1   0   0   0   0   0
#    3   3   4   6   4   1   0   0   0   0
#
#_framework_density    6.56
#
