data_PCOD1532390
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1532390 R =  0.0138
Probable space group: P 4 B M
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    2
_cell_length_a         18.6377
_cell_length_b         18.6377
_cell_length_c          9.4214
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3272.68
_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      0.49617  -0.00352   0.41204
V2     -0.00656   0.50898   0.41546
V3      0.50174   0.00417   0.79737
V4     -0.00024   0.49946   0.79983
B5     -0.10702   0.39536   0.91007
B6      0.10479   0.60867   0.90661
B7      0.60764  -0.10386   0.90448
B8      0.39716   0.11029   0.90256
B9      0.35321   0.06245   0.32316
B10     -0.35693  -0.05341   0.31998
B11     -0.05188   0.35909   0.34206
B12      0.06012  -0.34975   0.33050
B13      0.84945   0.44689   0.33680
B14      0.14544   0.54788   0.34302
B15      0.45430   0.14831   0.34060
B16      0.55137   0.85007   0.33791
B17     -0.01279   0.32970   0.08210
B18      0.01630  -0.32323   0.07349
B19     -0.32219  -0.01242   0.06490
B20      0.32585   0.01998   0.06571
B21      0.48951   0.17470   0.08328
B22      0.51272   0.83015   0.07661
B23      0.17064   0.51493   0.08077
B24      0.82432   0.48678   0.07802
B25     -0.40175   0.09793  -0.01548
B26      0.40390   0.90991  -0.01195
B27      0.90816  -0.40637  -0.00056
B28      0.09639   0.40357  -0.01993
O1      0.49451  -0.00969   0.60639
O2      0.40045   0.00979   0.36638
O3      0.50111   0.09431   0.38014
O4      0.59223  -0.00440   0.36494
O5      0.50520  -0.10238   0.40379
O6      0.00472   0.49650   0.60655
O7     -0.00501   0.41075   0.39244
O8      0.09177   0.50396   0.39425
O9     -0.10426   0.49842   0.38948
O10      0.00688   0.60589   0.38278
O11      0.56832  -0.06776   0.80316
O12      0.43507   0.07631   0.79567
O13      0.56832   0.06759   0.86486
O14      0.43493  -0.05678   0.87306
O15     -0.07071   0.43110   0.80349
O16      0.07030   0.56753   0.80567
O17      0.06412   0.43225   0.86114
O18     -0.06264   0.56390   0.87871
O19     -0.06686   0.34813   0.98938
O20     -0.15853   0.43517   0.97917
O21      0.14930   0.57190   0.99793
O22      0.06441   0.66290   0.96611
O23      0.66176  -0.06414   0.96532
O24      0.56891  -0.14962   0.99021
O25      0.34367   0.06853   0.96112
O26      0.43528   0.15425   0.99278
O27      0.38230   0.13002   0.34151
O28      0.31614   0.04870   0.19947
O29     -0.31591  -0.03615   0.20307
O30     -0.37904  -0.12408   0.33137
O31     -0.03090   0.32154   0.22298
O32     -0.12347   0.37803   0.34779
O33      0.04522  -0.31338   0.20674
O34      0.12757  -0.37992   0.34382
O35      0.81228   0.46298   0.21461
O36      0.18197   0.52599   0.22371
O37      0.47311   0.18863   0.22331
O38      0.52864   0.81570   0.21664
O39      0.05515   0.35581   0.05609
O40     -0.04943  -0.35711   0.06868
O41     -0.35114   0.05528   0.04991
O42      0.35578  -0.04759   0.06050
O43      0.55634   0.14520   0.05998
O44      0.44575   0.85939   0.05487
O45      0.14511   0.44754   0.04667
O46      0.85729   0.55293   0.06810
#
#_symmetry_space_group_name_H-M  P 4 B M
#_symmetry_Int_Tables_number  100
#
#   Starting Wyckoff positions:
#
#    1     2b     0.5000   0.0000   0.4117
#    2     2b     0.5000   0.0000   0.8135
#    3     4c    -0.1223   0.3777   0.8641
#    4     8d     0.3472   0.0609   0.3294
#    5     8d    -0.0168   0.3035   0.0711
#    6     4c    -0.3825   0.1175   0.0044
#
#   Coordination Sequence :
#
# PCOD1532390 V2B12O23        R =  0.0138  100
#   5
#   4  4  8  8  4
#    5   8   8   5   2   5   8   8   5   0
#    3   6   7   7   8   5   5   5   5   0
#    3   6   8   6   8   5   5   5   5   0
#    3   5   6   9   8   8   2   2   8   0
#    3   6   9   5   8   5   5   5   5   0
#
#_framework_density    8.56
#
