data_PCOD1532403
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1532403 R =  0.0141
Probable space group: P 42 C M
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    2
_cell_length_a         15.6417
_cell_length_b         15.6417
_cell_length_c         13.6385
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3336.84
_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      0.08212   0.07898   0.60297
V2      0.91627   0.91859   0.60726
V3      0.91910   0.08223   0.11056
V4      0.08662   0.92134   0.10875
B5     -0.19957   0.03819   0.46971
B6      0.20215  -0.03653   0.46618
B7     -0.03510  -0.18816   0.96726
B8      0.03107   0.19672   0.96611
B9     -0.19613  -0.03394   0.96934
B10      0.19478   0.03050   0.96226
B11     -0.03578   0.19444   0.46718
B12      0.03219  -0.19726   0.46784
B13      0.94538  -0.21088  -0.21953
B14     -0.95261   0.19645  -0.22656
B15      0.22060   0.94678   0.27324
B16     -0.20729  -0.94628   0.27733
B17      0.95044   0.20736   0.27602
B18     -0.94734  -0.19708   0.27501
B19      0.20990  -0.94675  -0.23014
B20     -0.19813   0.95009  -0.22470
B21     -0.20185  -0.19834   0.97912
B22      0.19330   0.19844   0.97557
B23      0.19825  -0.20134   1.47926
B24     -0.20167   0.20418   1.47813
B25     -0.21467  -0.21448   0.79866
B26      0.21085   0.21458   0.79276
B27      0.21737  -0.21357   1.29464
B28     -0.21444   0.21685   1.29653
O1      0.14609   0.01296   0.51891
O2      0.00634   0.13304   0.52075
O3      0.00667  -0.00901   0.61645
O4      0.14884   0.03296   0.70082
O5      0.02783   0.13637   0.70314
O6      0.85137   0.98847   0.52840
O7      0.98128   0.85794   0.51967
O8      0.95239   0.84008   0.69877
O9      0.86499   0.97404   0.71039
O10      0.97074   0.14597   0.20725
O11      0.85601   0.03478   0.21055
O12      0.99947  -0.00114   0.12635
O13      0.99073   0.13830   0.02557
O14      0.85693   0.01166   0.02981
O15      0.16241   0.96415   0.20002
O16      0.03357   0.87074   0.21438
O17      0.01737   0.85135   0.03383
O18      0.16210   0.96447   0.01728
O19     -0.20113   0.02088   0.37067
O20     -0.22235   0.11981   0.49724
O21      0.20570  -0.02287   0.36647
O22      0.22113  -0.11768   0.49850
O23     -0.11596  -0.21573   0.99245
O24     -0.01865  -0.18557   0.86796
O25      0.11066   0.22562   0.99403
O26      0.01519   0.18987   0.86699
O27     -0.22196  -0.11406   0.99961
O28     -0.19393  -0.01945   0.86981
O29      0.20611   0.11266   0.99582
O30      0.20193   0.01911   0.86249
O31     -0.01599   0.20018   0.36891
O32     -0.11606   0.22133   0.49530
O33      0.01834  -0.19948   0.36784
O34      0.11329  -0.21813   0.49921
O35      0.86591  -0.24920  -0.21589
O36     -0.87228   0.23254  -0.23480
O37      0.25216   0.86434   0.26836
O38     -0.24001  -0.86455   0.26974
O39      0.86799   0.23831   0.26947
O40     -0.86541  -0.22857   0.26366
O41      0.24096  -0.86424  -0.23698
O42     -0.22727   0.86740  -0.23611
O43     -0.24015  -0.22856   0.89453
O44      0.22874   0.23063   0.89034
O45      0.22976  -0.23433   1.39238
O46     -0.23438   0.23804   1.39239
#
#_symmetry_space_group_name_H-M  P 42 C M
#_symmetry_Int_Tables_number  101
#
#   Starting Wyckoff positions:
#
#    1     4d     0.0885   0.0885   0.6091
#    2     8e    -0.1967   0.0270   0.4689
#    3     8e     0.9572  -0.1952  -0.2248
#    4     4d    -0.2185  -0.2185   0.9879
#    5     4d    -0.2237  -0.2237   0.7829
#
#   Coordination Sequence :
#
# PCOD1532403 V2B12O23        R =  0.0141  101
#   5
#   4  8  8  4  4
#    5  11  12   9  12   8   8  12   8   0
#    3   7  12  14  11  10  10   8  10   0
#    3   6  13  14  10  11  10   8  10   0
#    3   4   7  12  11  10  10  10   8   0
#    3   3   5  14  14   8  10  10   8   0
#
#_framework_density    8.39
#
