data_PCOD1534058
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1534058 R =  0.0135
Probable space group: P 42 21 2
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    2
_cell_length_a         11.0791
_cell_length_b         11.0791
_cell_length_c         11.5286
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1415.08
_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      0.11424   0.12055   0.50020
V2      0.88893   0.88171   0.49011
V3      0.38977   0.62458   0.00398
V4      0.61286   0.38226   0.00455
B5      0.14291   0.07785   0.75870
B6     -0.12308  -0.08050   0.76212
B7      0.42723   0.63166   1.26993
B8      0.57312   0.36217   1.27083
B9      0.36755   0.57208  -0.26145
B10      0.63550   0.42409  -0.26144
B11      0.07461   0.13480  -0.76153
B12     -0.07649  -0.15067  -0.76428
B13      0.38361   0.26736  -0.08859
B14     -0.38142  -0.26319  -0.08817
B15      0.24054   0.88905   0.41688
B16      0.76122   0.10532   0.42626
B17      0.12846   0.76663   0.57745
B18      0.88732   0.23391   0.58245
B19      0.27131   0.39347   0.07499
B20     -0.27003  -0.38813   0.07754
B21      0.92104   0.14523   0.78848
B22     -0.90649  -0.15190   0.78534
B23      0.35526   1.40606   1.28670
B24      0.64542  -0.41417   1.28751
B25     -0.41485   0.64641  -0.29477
B26      1.41676   0.34799  -0.29459
B27      0.14453   0.90823  -0.78594
B28     -0.14481  -0.92224  -0.78160
O1      0.17598   0.10360   0.64610
O2      0.00746   0.23443   0.55069
O3      0.22156   0.00811   0.44690
O4      0.08889   0.17167   0.35167
O5     -0.00750   0.01005   0.48826
O6      1.01221   0.78306   0.53776
O7      0.76321   0.98748   0.46510
O8      0.85828   0.90916   0.64445
O9      0.90725   0.80850   0.34772
O10      0.50169   0.50349   0.00260
O11      0.34721   0.58846  -0.14520
O12      0.27651   0.51586   0.05380
O13      0.42824   0.66176   0.15373
O14      0.50144   0.73260  -0.04828
O15      0.65824   0.41653  -0.14415
O16      0.50090   0.27541  -0.04958
O17      0.57318   0.34085   0.15273
O18      0.72631   0.48949   0.05582
O19      0.14821  -0.04032   0.79536
O20      0.04521   0.14451   0.79710
O21     -0.02984  -0.15095   0.80327
O22     -0.13215   0.03409   0.80802
O23      0.53909   0.63990   1.32270
O24      0.35948   0.53052   1.29594
O25      0.64228   0.46180   1.29998
O26      0.46120   0.35068   1.32184
O27      0.46140   0.63983  -0.30570
O28      0.35722   0.45699  -0.30607
O29      0.64474   0.53787  -0.30982
O30      0.54099   0.35481  -0.30199
O31     -0.04100   0.14227  -0.80510
O32      0.13739   0.03244  -0.79273
O33     -0.13775  -0.04604  -0.79267
O34      0.03999  -0.15605  -0.80719
O35      0.29859   0.31735  -0.01596
O36      0.37037   0.27620  -0.20730
O37     -0.29825  -0.31036  -0.01157
O38     -0.36972  -0.28358  -0.20567
O39      0.21731   0.80592   0.50292
O40      0.21465   0.86186   0.30277
O41      0.80650   0.18883   0.50251
O42      0.78689   0.11997   0.31015
O43      0.13919   0.77894   0.69593
O44      0.87010   0.21034   0.69865
O45      0.30405   0.36121   0.18618
O46     -0.30178  -0.36330   0.19077
#
#_symmetry_space_group_name_H-M  P 42 21 2
#_symmetry_Int_Tables_number   94
#
#   Starting Wyckoff positions:
#
#    1     4f     0.1064   0.1064   0.5000
#    2     8g     0.1709   0.0710   0.7714
#    3     8g     0.3820   0.2459  -0.0842
#    4     8g     0.9049   0.1462   0.7977
#
#   Coordination Sequence :
#
# PCOD1534058 V2B12O23        R =  0.0135   94
#   3
#   4 16  8
#    5   8   0   0   0   0   0   0   0   0
#    3   6   4   0   0   0   0   0   0   0
#    3   4   5   1   0   0   0   0   0   0
#
#_framework_density   19.79
#
