data_PCOD1534563
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VBO4           PCOD1534563 R =  0.0112
Probable space group: I 4/M M M
;
_chemical_formula_sum  "V B O4"
_cell_formula_units_Z   16
_cell_length_a         13.3647
_cell_length_b         13.3647
_cell_length_c         17.3598
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3100.70
_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      0.28536   0.14930  -0.00399
B2      0.70980   0.84789  -0.00563
B3      0.84910   0.28526  -0.00464
B4      0.15376   0.70894  -0.00467
B5      0.71257   0.14814  -0.00484
B6      0.29077   0.84621  -0.00230
B7      0.14962   0.28716  -0.00679
B8      0.84766   0.71153  -0.00950
B9      0.78854   0.65147   0.49477
B10      0.21293   0.34769   0.49947
B11      0.34830   0.79108   0.49781
B12      0.65277   0.21701   0.49296
B13      0.20924   0.65217   0.50123
B14      0.78900   0.35317   0.49407
B15      0.65340   0.78729   0.49794
B16      0.34947   0.21161   0.49976
V17      0.00303  -0.18856  -0.10429
V18     -0.00054   0.18241  -0.10280
V19      0.18872  -0.00352  -0.10134
V20     -0.18695  -0.00331  -0.10343
V21     -0.00021  -0.19099   0.09047
V22      0.00101   0.18454   0.09322
V23     -0.18509  -0.00239   0.09229
V24      0.18641  -0.00467   0.09387
V25      0.49624   0.31665   0.39863
V26      0.49710   0.68994   0.40050
V27      0.68047   0.50236   0.39848
V28      0.30984   0.50330   0.40140
V29      0.50265   0.31634   0.59364
V30      0.49849   0.68890   0.59561
V31      0.31316   0.50038   0.59654
V32      0.68502   0.50258   0.59310
O1      0.24338   0.24351  -0.00618
O2      0.27635   0.09353  -0.07059
O3      0.27253   0.09409   0.06265
O4      0.75388   0.75486  -0.00818
O5      0.72334   0.90151  -0.07281
O6      0.72553   0.90150   0.06148
O7      0.75503   0.24230  -0.00394
O8      0.90192   0.27022  -0.07221
O9      0.90440   0.27295   0.06210
O10      0.24737   0.75248  -0.00265
O11      0.09984   0.72375  -0.07179
O12      0.09613   0.71979   0.06103
O13      0.72564   0.09428  -0.07214
O14      0.72584   0.09391   0.06211
O15      0.27754   0.90039  -0.06940
O16      0.27736   0.90037   0.06469
O17      0.09453   0.27328  -0.07329
O18      0.09749   0.27216   0.06116
O19      0.90542   0.72290  -0.07486
O20      0.90206   0.72313   0.05763
O21      0.74857   0.74673   0.49720
O22      0.76879   0.59982   0.42758
O23      0.77446   0.59746   0.56184
O24      0.25486   0.25332   0.50162
O25      0.22569   0.40276   0.43272
O26      0.22514   0.40312   0.56604
O27      0.25624   0.74420   0.49882
O28      0.40371   0.78162   0.43112
O29      0.40303   0.77823   0.56463
O30      0.74749   0.25839   0.49192
O31      0.59431   0.22857   0.42781
O32      0.60035   0.23035   0.56079
O33      0.21892   0.59656   0.43432
O34      0.22278   0.59645   0.56759
O35      0.77190   0.40789   0.42775
O36      0.77245   0.40498   0.56180
O37      0.59816   0.77375   0.43126
O38      0.59693   0.77542   0.56397
O39      0.40064   0.22886   0.43171
O40      0.40674   0.22584   0.56509
O41      0.10028  -0.09964  -0.13193
O42     -0.09535  -0.09926  -0.12987
O43      0.00264  -0.13668  -0.00642
O44      0.09781   0.09296  -0.12776
O45     -0.09670   0.09288  -0.13103
O46     -0.00040   0.13206  -0.00453
O47      0.13562  -0.00591  -0.00417
O48     -0.13452  -0.00268  -0.00581
O49     -0.09573  -0.10010   0.11855
O50      0.09688  -0.10252   0.12012
O51     -0.09599   0.09470   0.11988
O52      0.09613   0.09244   0.11974
O53      0.59334   0.40465   0.36923
O54      0.40057   0.40821   0.37239
O55      0.49995   0.36913   0.49626
O56      0.58986   0.59749   0.37068
O57      0.39699   0.60268   0.37456
O58      0.49707   0.63693   0.49777
O59      0.62976   0.50124   0.49657
O60      0.36405   0.50286   0.49846
O61      0.40478   0.40444   0.62196
O62      0.59731   0.40595   0.62359
O63      0.40194   0.59866   0.62325
O64      0.59576   0.59920   0.62201
#
#_symmetry_space_group_name_H-M  I 4/M M M
#_symmetry_Int_Tables_number  139
#
#   Starting Wyckoff positions:
#
#    1    16l     0.2963   0.1595   0.0000
#    2    16n     0.0000  -0.1877  -0.1151
#
#   Coordination Sequence :
#
# PCOD1534563 VBO4            R =  0.0112  139
#   2
#  16 16
#    3   5   5   2   0   0   0   0   0   0
#    5   7   3   0   0   0   0   0   0   0
#
#_framework_density   10.32
#
