data_PCOD1533772
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1533772 R =  0.0101
Probable space group: P 42 M C
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    2
_cell_length_a         19.2266
_cell_length_b         19.2266
_cell_length_c         12.5422
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4636.38
_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      0.09353   0.00478   0.90492
V2      0.90568   0.00004   0.90816
V3     -0.00129   0.09906   0.40401
V4     -0.00243   0.91040   0.40806
B5      0.10605  -0.13813   0.77860
B6     -0.11095   0.13993   0.78150
B7      0.13946   0.10516   1.27767
B8     -0.14161  -0.10462   1.27679
B9      0.11191   0.14348   0.77472
B10     -0.10643  -0.14153   0.77932
B11      0.13859  -0.09841   1.27743
B12     -0.14414   0.10843   1.28246
B13     -0.13763   0.11697   0.06942
B14      0.11574  -0.11099   0.07110
B15     -0.12246  -0.12579   0.56973
B16      0.11925   0.12476   0.56609
B17     -0.11391  -0.11752   0.07122
B18      0.13557   0.11982   0.06618
B19     -0.11918   0.13122   0.56967
B20      0.11669  -0.11591   0.57036
B21      0.07139  -0.21038  -0.05232
B22     -0.07491   0.21006  -0.04893
B23      0.21327   0.06856   0.44933
B24     -0.21478  -0.06770   0.44348
B25      0.06431   0.20711  -0.05582
B26     -0.06616  -0.21405  -0.05373
B27      0.21368  -0.06892   0.44798
B28     -0.21506   0.07035   0.45013
O1      0.10813  -0.07258   0.82170
O2      0.11530   0.07707   0.81436
O3     -0.00053  -0.00612   0.88532
O4      0.08539  -0.05695   1.01675
O5      0.13563   0.06020   1.00587
O6      0.90356   0.07344   0.81476
O7      0.89210  -0.07596   0.82206
O8      0.86552   0.05941   1.00497
O9      0.91450  -0.06118   1.01975
O10      0.06416   0.09725   0.51058
O11     -0.06127   0.13273   0.50566
O12      0.00618   0.00453   0.39317
O13      0.07145   0.10828   0.31051
O14     -0.07779   0.09424   0.31649
O15     -0.06325   0.89679   0.51910
O16      0.06302   0.91420   0.51485
O17     -0.07717   0.88869   0.32286
O18      0.07228   0.89995   0.31771
O19      0.10700  -0.14433   0.66966
O20      0.09152  -0.19264   0.84573
O21     -0.11489   0.15262   0.67395
O22     -0.09913   0.19412   0.85054
O23      0.15400   0.11683   1.17193
O24      0.19039   0.08776   1.34957
O25     -0.14640  -0.10987   1.16796
O26     -0.19674  -0.08811   1.34168
O27      0.10923   0.15203   0.66607
O28      0.08667   0.19428   0.84164
O29     -0.11907  -0.15012   0.67253
O30     -0.08659  -0.19538   0.84473
O31      0.14661  -0.10156   1.16880
O32      0.19301  -0.08706   1.34643
O33     -0.15612   0.11022   1.17453
O34     -0.19885   0.09487   1.35000
O35     -0.10781   0.17798   0.03520
O36      0.10362  -0.17653   0.03109
O37     -0.18452  -0.10292   0.52731
O38      0.18452   0.10356   0.53471
O39     -0.10039  -0.18228   0.02963
O40      0.10056   0.17654   0.02634
O41     -0.17876   0.09978   0.53340
O42      0.18245  -0.10359   0.53144
O43      0.00301  -0.22972  -0.03857
O44     -0.00467   0.22282  -0.03983
O45      0.23076  -0.00018   0.46463
O46     -0.23211   0.00106   0.45862
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Starting Wyckoff positions:
#
#    1     4d     0.1029   0.0000   0.8862
#    2     8f     0.1234  -0.1571   0.7796
#    3     8f    -0.0959   0.1132   0.0959
#    4     8f     0.0658  -0.2173  -0.0499
#
#   Coordination Sequence :
#
# PCOD1533772 V2B12O23        R =  0.0101  105
#   3
#   4 16  8
#    5  10  14  12   8  12   8   8  12   0
#    3   7  13  13  13  10  10  10   8   0
#    3   5   9  15  13  12  12   8  12   0
#
#_framework_density    6.04
#
