data_PCOD1532578
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1532578 R =  0.0119
Probable space group: I M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         19.8771
_cell_length_b         19.7162
_cell_length_c         10.6686
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4181.02
_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      0.08771   0.00338   0.00819
V2      0.90610  -0.00314  -0.00709
V3      0.58953   0.50778   0.50372
V4      0.40589   0.50635   0.50841
B5      0.06602   0.12959   0.17139
B6     -0.06674  -0.12116   0.17151
B7     -0.07031   0.11437  -0.18242
B8      0.06981  -0.11255  -0.17497
B9     -0.06665  -0.12500  -0.17338
B10      0.05895   0.12528  -0.15916
B11      0.06638  -0.11734   0.17435
B12     -0.06510   0.11699   0.17780
B13      0.56316   0.63677   0.65753
B14      0.43085   0.37618   0.65893
B15      0.43365   0.63035   0.33809
B16      0.56537   0.37989   0.33972
B17      0.43448   0.38772   0.32343
B18      0.56648   0.63066   0.33067
B19      0.56200   0.38558   0.67624
B20      0.43070   0.63106   0.67327
B21     -0.06842   0.18561  -0.38104
B22      0.06990  -0.17795  -0.37895
B23      0.06843   0.18160   0.39265
B24     -0.06629  -0.18449   0.38197
B25      0.06709  -0.18245   0.38301
B26     -0.06413   0.18528   0.38315
B27     -0.06415  -0.18791  -0.38166
B28      0.06550   0.18289  -0.37254
B29      0.43183   0.69632   0.13198
B30      0.56566   0.31262   0.14017
B31      0.57299   0.70543   0.86179
B32      0.42624   0.30729   0.86298
B33      0.55765   0.31526   0.87832
B34      0.44028   0.69756   0.87977
B35      0.43608   0.31920   0.12506
B36      0.56311   0.69352   0.12337
O1      0.09669   0.07459   0.11631
O2      0.10322  -0.06581  -0.10262
O3      0.08271   0.06283  -0.12261
O4      0.09320  -0.05601   0.13897
O5     -0.00257  -0.01266  -0.00476
O6      0.90080  -0.06670   0.11886
O7      0.91298   0.04896  -0.14982
O8      0.89706  -0.07514  -0.11433
O9      0.91055   0.05986   0.11953
O10      0.49774   0.50857   0.50639
O11      0.59041   0.57591   0.62003
O12      0.58933   0.43995   0.38708
O13      0.59130   0.57079   0.37831
O14      0.58911   0.44429   0.62877
O15      0.40629   0.43887   0.62551
O16      0.40477   0.57389   0.39119
O17      0.40699   0.44286   0.38317
O18      0.40450   0.57032   0.63269
O19     -0.00116   0.13801   0.14511
O20      0.09077   0.14785   0.28767
O21      0.00031  -0.13032   0.14374
O22     -0.09020  -0.14606   0.28395
O23     -0.00864   0.13760  -0.14175
O24     -0.09417   0.14184  -0.29238
O25      0.00198  -0.12275  -0.15665
O26      0.09600  -0.13928  -0.28366
O27     -0.09213  -0.15503  -0.28007
O28      0.08856   0.15210  -0.26511
O29      0.09128  -0.14744   0.28104
O30     -0.08620   0.14059   0.29277
O31      0.49554   0.64604   0.63699
O32      0.59278   0.67019   0.75677
O33      0.49860   0.36677   0.63759
O34      0.40348   0.34438   0.76190
O35      0.50042   0.64443   0.36046
O36      0.40791   0.65616   0.22793
O37      0.49797   0.36691   0.35808
O38      0.59292   0.35348   0.23165
O39      0.41195   0.36758   0.20695
O40      0.58934   0.65310   0.21630
O41      0.58222   0.36030   0.79065
O42      0.41136   0.65995   0.78504
O43     -0.00119   0.20186  -0.37046
O44     -0.09442   0.18304  -0.50070
O45      0.00409  -0.19934  -0.37095
O46      0.09328  -0.16989  -0.49959
O47      0.00274   0.20374   0.38336
O48      0.09111   0.16602   0.51131
O49      0.00074  -0.20235   0.37631
O50     -0.09124  -0.17662   0.50147
O51      0.49812   0.71644   0.14098
O52      0.40321   0.69076   0.01533
O53      0.49924   0.29421   0.15292
O54      0.60659   0.27623   0.06134
O55      0.50541   0.72037   0.86695
O56      0.61820   0.74650   0.92253
O57      0.49354   0.29046   0.86167
O58      0.39358   0.31260   0.97574
#
#_symmetry_space_group_name_H-M  I M M M
#_symmetry_Int_Tables_number   71
#
#   Starting Wyckoff positions:
#
#    1     4e     0.0884   0.0000   0.0000
#    2    16o     0.0598   0.1267   0.1659
#    3    16o    -0.0794   0.1821  -0.3792
#
#   Coordination Sequence :
#
# PCOD1532578 V2B16O29        R =  0.0119   71
#   3
#   4 16 16
#    5   8   8   8   6   6   8   8   8   0
#    3   6   8   8   9   8   7   8   7   0
#    3   4   6  10  11   9   7   6   7   0
#
#_framework_density    8.61
#
