data_PCOD1534521
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1534521 R =  0.0126
Probable space group: P 42/M N M
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    2
_cell_length_a         15.1319
_cell_length_b         15.1319
_cell_length_c         12.2180
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2797.63
_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      0.00115   0.00124   0.35030
V2      0.49777   0.49581   0.85459
V3      0.49815   0.49607   0.15276
V4     -0.00094   0.00180   0.64867
B5      0.20016   0.02410   0.40122
B6     -0.19959  -0.02584   0.38740
B7      0.47803   0.70455   0.87688
B8      0.52206   0.28956   0.87783
B9      0.29449   0.51883   0.12182
B10      0.70342   0.47736   0.12293
B11      0.02690   0.20008  -0.38840
B12     -0.02675  -0.20081  -0.39102
B13     -0.20027  -0.02245  -0.40042
B14      0.19939   0.02713  -0.39062
B15      0.53124   0.29786   0.10054
B16      0.46913   0.69747   0.09809
B17      0.69842   0.46947   0.90133
B18      0.29882   0.52757   0.89863
B19     -0.02676  -0.19893   0.39980
B20      0.02725   0.19748   0.39950
B21     -0.19720  -0.19656   0.39700
B22      0.19939   0.19665   0.40230
B23      0.69405   0.29969   0.89532
B24      0.30618   0.69756   0.89758
B25      0.69971   0.30360   0.10352
B26      0.30143   0.69269   0.10691
B27     -0.19795  -0.19286  -0.39451
B28      0.19810   0.19964  -0.39435
O1      0.00058   0.00730   0.49981
O2      0.12169  -0.00031   0.35296
O3     -0.11938   0.00152   0.34649
O4      0.00155  -0.11928   0.35877
O5      0.00016   0.12201   0.34601
O6      0.49542   0.61651   0.85957
O7      0.50075   0.37519   0.85070
O8      0.61870   0.50088   0.86335
O9      0.37681   0.49189   0.86077
O10      0.49750   0.49181   1.00368
O11      0.37751   0.49282   0.15373
O12      0.61873   0.49907   0.15291
O13      0.49947   0.37474   0.14690
O14      0.49719   0.61671   0.13693
O15     -0.00029   0.12215   0.65908
O16     -0.00022  -0.11860   0.64433
O17     -0.12167   0.00486   0.64505
O18      0.11966   0.00063   0.65295
O19      0.22412   0.11062   0.38004
O20      0.21750  -0.00504   0.50598
O21     -0.22143  -0.11256   0.36481
O22     -0.21813   0.00111   0.49278
O23      0.38980   0.72725   0.87214
O24      0.53287   0.75177   0.94474
O25      0.61058   0.26971   0.86917
O26      0.47044   0.24446   0.95130
O27      0.27719   0.60760   0.13377
O28      0.24960   0.47083   0.04459
O29      0.72438   0.38891   0.12933
O30      0.74854   0.53090   0.05169
O31      0.11309   0.22399  -0.36703
O32     -0.00104   0.21197  -0.49488
O33     -0.11375  -0.21921  -0.36536
O34     -0.00050  -0.22214  -0.49601
O35     -0.22276  -0.10730  -0.36970
O36      0.22187   0.11377  -0.36916
O37      0.61585   0.27721   0.13433
O38      0.38569   0.71940   0.13545
O39      0.71685   0.38473   0.86588
O40      0.28403   0.61328   0.86438
O41     -0.11195  -0.22165   0.37065
O42      0.11381   0.22006   0.37568
O43     -0.22288  -0.21943   0.50179
O44      0.22656   0.22743   0.50348
O45      0.72265   0.27656   0.99912
O46      0.27755   0.71863   1.00221
#
#_symmetry_space_group_name_H-M  P 42/M N M
#_symmetry_Int_Tables_number  136
#
#   Starting Wyckoff positions:
#
#    1     4e     0.0000   0.0000   0.3541
#    2    16k     0.2346   0.0057   0.3953
#    3     8j    -0.1994  -0.1994   0.3862
#
#   Coordination Sequence :
#
# PCOD1534521 V2B12O23        R =  0.0126  136
#   3
#   4 16  8
#    5   6   2   0   0   0   0   0   0   0
#    3   5   4   1   0   0   0   0   0   0
#    3   3   3   3   1   0   0   0   0   0
#
#_framework_density   10.01
#
