data_PCOD1534803
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B11O24       PCOD1534803 R =  0.0149
Probable space group: P -3 1 M
;
_chemical_formula_sum  "V3 B11 O24"
_cell_formula_units_Z    2
_cell_length_a         16.3356
_cell_length_b         16.3356
_cell_length_c         17.1081
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3953.70
_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
B1      0.33419   0.66812   0.00479
B2      0.66549   0.33315  -0.00658
B3      0.24576  -0.23016  -0.01283
B4      0.23488   0.47619  -0.00195
B5     -0.47465  -0.23601  -0.00123
B6     -0.23855   0.23680   0.00025
B7     -0.23563  -0.47407   0.00474
B8      0.47714   0.25002   0.01089
B9     -0.28293  -0.36996   0.09658
B10      0.37613   0.09428   0.10015
B11     -0.08939   0.28062   0.09320
B12      0.36759   0.28345  -0.08638
B13     -0.08934  -0.37012  -0.09090
B14     -0.28080   0.09044  -0.09720
B15      0.28150   0.37382  -0.09771
B16     -0.37047  -0.08771  -0.09439
B17      0.08855  -0.28343  -0.09549
B18     -0.37160  -0.27991   0.09333
B19      0.08775   0.36747   0.09218
B20      0.29211  -0.08013   0.07484
V21     -0.16953   0.00029  -0.07266
V22      0.00025  -0.16948  -0.06524
V23      0.16094   0.16998  -0.07844
V24     -0.00128   0.16479   0.06940
V25      0.17601   0.01011   0.06491
V26     -0.17090  -0.16770   0.06891
B27      0.00223  -0.00005  -0.15225
B28      0.00551  -0.00357   0.14853
O1      0.28661   0.57169   0.01198
O2      0.28668   0.71741   0.00875
O3      0.42920   0.71444  -0.01101
O4      0.56905   0.28763  -0.01365
O5      0.70917   0.28113   0.00608
O6      0.71514   0.42902   0.00536
O7      0.15753  -0.27806  -0.04604
O8      0.28618  -0.13913   0.01481
O9      0.27375   0.43409  -0.04586
O10      0.14951   0.42508   0.03535
O11     -0.42443  -0.14892  -0.03597
O12     -0.43290  -0.27823   0.03880
O13     -0.15321   0.27495   0.03783
O14     -0.27463   0.15455  -0.04187
O15     -0.27440  -0.42664   0.04137
O16     -0.15112  -0.42841  -0.03453
O17      0.44067   0.17265   0.05911
O18      0.42049   0.27802  -0.02603
O19     -0.36161  -0.35913   0.09466
O20     -0.20118  -0.28417   0.10877
O21      0.37046   0.00904   0.08180
O22      0.29028   0.08999   0.11253
O23     -0.00046   0.36027   0.09342
O24     -0.08754   0.19766   0.10504
O25      0.36044   0.36408  -0.09252
O26      0.28336   0.20131  -0.10160
O27     -0.00084  -0.36203  -0.09255
O28     -0.08895  -0.28604  -0.10216
O29     -0.36019   0.00150  -0.09515
O30     -0.19738   0.08945  -0.10925
O31      0.19807   0.29065  -0.11221
O32     -0.28714  -0.08751  -0.10893
O33      0.08878  -0.19885  -0.10048
O34     -0.28872  -0.19423   0.10108
O35      0.08733   0.28355   0.10369
O36      0.20885  -0.08013   0.08902
O37     -0.09485   0.08599   0.00145
O38     -0.17619  -0.09229  -0.00803
O39     -0.08532  -0.01114  -0.13602
O40      0.08921  -0.08365   0.00132
O41     -0.08553  -0.17864   0.00773
O42      0.01630  -0.07297  -0.12925
O43      0.08159   0.18383  -0.01054
O44      0.16407   0.08909  -0.00569
O45      0.07995   0.08979  -0.15358
O46      0.01171   0.08258   0.13449
O47      0.08439  -0.01235   0.13776
O48     -0.07943  -0.08442   0.13514
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2     6i     0.2354  -0.2354   0.0000
#    3    12l    -0.3007  -0.4034   0.1178
#    4     6k    -0.1666   0.0000  -0.0822
#    5     2e     0.0000   0.0000  -0.1844
#
#   Coordination Sequence :
#
# PCOD1534803 V3B11O24        R =  0.0149  162
#   5
#   2  6 12  6  2
#    3   6  12  18  21  21  15  27  36   0
#    3   6  10  16  20  20  26  26  32   0
#    3   6   9  13  17  21  26  32  31   0
#    5   9   9  10  14  23  32  34  34   0
#    3   9  13   6  12  24  30  36  36   0
#
#_framework_density    7.08
#
