data_PCOD1530706
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B19O36       PCOD1530706 R =  0.0092
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V3 B19 O36"
_cell_formula_units_Z    1
_cell_length_a         18.2378
_cell_length_b         18.2378
_cell_length_c         11.0444
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3181.39
_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      0.32669   0.66404  -0.00591
V2      0.43542  -0.42932  -0.00289
V3      0.43567   0.86539   0.00902
V4     -0.87523  -0.43753  -0.00977
B5      0.52227   0.83299  -0.21348
B6     -0.82836  -0.31263  -0.21439
B7      0.31456  -0.51728  -0.21317
B8      0.53239   0.84229   0.21202
B9     -0.83456  -0.31365   0.20407
B10      0.31399  -0.51263   0.21016
B11     -0.83360  -0.52625  -0.21285
B12      0.31434   0.82703  -0.20906
B13      0.53208  -0.30595  -0.20777
B14     -0.83574  -0.52216   0.20890
B15      0.30997   0.83428   0.20410
B16      0.52212  -0.30327   0.21435
B17      0.42215  -0.40954  -0.37524
B18      0.41004   0.82232  -0.38171
B19     -0.81342  -0.41206  -0.37830
B20      0.41304  -0.39805   0.37894
B21      0.41488   0.82412   0.36987
B22     -0.82982  -0.41533   0.37541
O1      0.36859   0.75010   0.01079
O2      0.37148   0.62206  -0.00682
O3      0.24035   0.62108  -0.01748
O4      0.36674  -0.50650  -0.11670
O5      0.36179  -0.50462   0.10951
O6      0.51669  -0.34242  -0.09468
O7      0.49547  -0.36493   0.12703
O8      0.50447   0.85498  -0.10278
O9      0.51828   0.88580   0.12163
O10      0.37511   0.86897  -0.12183
O11      0.35457   0.87248   0.09993
O12     -0.88014  -0.37098  -0.12962
O13     -0.87117  -0.36219   0.10296
O14     -0.87641  -0.51173  -0.12191
O15     -0.86958  -0.50357   0.11013
O16      0.47858   0.83459  -0.31416
O17      0.55312   0.77777  -0.21350
O18     -0.80881  -0.34573  -0.31313
O19     -0.76558  -0.23459  -0.17434
O20      0.35164  -0.47023  -0.31555
O21      0.23220  -0.53999  -0.18632
O22      0.48445   0.82846   0.31492
O23      0.54810   0.77845   0.17828
O24     -0.83560  -0.35454   0.30947
O25     -0.77222  -0.23060   0.19133
O26      0.35417  -0.46475   0.31086
O27      0.22994  -0.53789   0.19272
O28     -0.82686  -0.48420  -0.32001
O29      0.34230   0.81864  -0.32125
O30      0.49147  -0.35532  -0.30725
O31     -0.83795  -0.48548   0.31685
O32      0.35581   0.83094   0.30099
O33      0.47739  -0.32933   0.32140
O34      0.42128  -0.40710  -0.49919
O35      0.41281   0.82663  -0.50585
O36     -0.82738  -0.41330  -0.50052
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1c     0.3333   0.6667   0.0000
#    2     3j     0.4457  -0.4457   0.0000
#    3    12o     0.5344   0.8346  -0.2017
#    4     6n     0.4115  -0.4115  -0.3553
#
#   Coordination Sequence :
#
# PCOD1530706 V3B19O36        R =  0.0092  187
#   4
#   1  3 12  6
#    3  12   6   6  12   6  14   6   6   0
#    5   8  10   8  10  10  10   6   8   0
#    3   7  10  10  11  10   8   9   8   0
#    3   5  10  14  10   7   9  10  10   0
#
#_framework_density    6.92
#
