data_PCOD1530573
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB3O7          PCOD1530573 R =  0.0112
Probable space group: P 61
;
_chemical_formula_sum  "V B3 O7"
_cell_formula_units_Z    6
_cell_length_a         17.3329
_cell_length_b         17.3329
_cell_length_c          7.8456
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2041.26
_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      0.07889   0.52495   0.79916
B2      0.47194   0.55011   0.13146
B3      0.45119   0.91593   0.46857
B4      0.92142   0.47486   0.28184
B5      0.53204   0.45096   0.62439
B6      0.55230   0.07806  -0.05185
B7     -0.10107   0.44025   0.77432
B8     -0.47104  -0.56895   1.13247
B9      0.56459   0.09451   0.45961
B10      0.09814  -0.46456   1.30204
B11      0.46733   0.56404   0.63874
B12     -0.56868  -0.09849   0.96853
V13      0.59563   0.23906   0.71614
V14     -0.23846   0.35419   1.05025
V15     -0.35420  -0.59451   0.38300
V16     -0.59261  -0.23991   1.22696
V17      0.23776  -0.35861   0.55276
V18      0.35680   0.59645   0.88913
B19     -0.15867   0.50421   0.53547
B20     -0.50965  -0.67042   0.86752
B21      0.67045   0.15627   0.19005
B22      0.16268  -0.50676   1.04909
B23      0.51066   0.66628   0.37969
B24     -0.67244  -0.16320   0.70069
O1     -0.01001   0.48433   0.75886
O2      0.14569   0.59237   0.70681
O3      0.10128   0.48752   0.93094
O4      0.51492   0.60932   0.26211
O5      0.40412   0.55306   0.04703
O6      0.49786   0.48848   0.09917
O7      0.51817   1.00327   0.46708
O8      0.38045   0.89466   0.57523
O9      0.45654   0.84799   0.39031
O10      0.90110   0.51724   0.40748
O11      0.85284   0.40078   0.20706
O12      1.01009   0.50206   0.26178
O13      0.50086   0.50907   0.60234
O14      0.60229   0.45354   0.53890
O15      0.48915   0.38692   0.74721
O16      0.62035   0.09876   0.06189
O17      0.54829   0.14727  -0.12828
O18      0.48249  -0.00772  -0.04949
O19     -0.14958   0.37723   0.89519
O20     -0.14456   0.47779   0.69211
O21     -0.50396  -0.64529   1.03570
O22     -0.39441  -0.54562   1.22257
O23      0.54684   0.15008   0.55545
O24      0.63717   0.13411   0.35290
O25      0.14460  -0.49804   1.21641
O26      0.14901  -0.38830   1.39436
O27      0.39209   0.54112   0.73293
O28      0.50191   0.64246   0.54876
O29     -0.54624  -0.14778   1.07259
O30     -0.64214  -0.14363   0.86557
O31      0.68353   0.30229   0.87267
O32      0.62172   0.31807   0.54039
O33      0.52803   0.28030   0.81556
O34     -0.30266   0.37828   1.20589
O35     -0.28001   0.24482   1.14792
O36     -0.24481  -0.52779   0.48148
O37     -0.61999  -0.31479   1.04331
O38     -0.68338  -0.30390   1.37705
O39     -0.52990  -0.28808   1.32149
O40      0.27409  -0.25005   0.65059
O41      0.30369  -0.37878   0.71104
O42      0.24858   0.52850   0.99098
#
#_symmetry_space_group_name_H-M  P 61
#_symmetry_Int_Tables_number  169
#
#   Starting Wyckoff positions:
#
#    1     6a     0.0911   0.5718   0.8430
#    2     6a    -0.0734   0.4197   0.7560
#    3     6a     0.5911   0.2370   0.7185
#    4     6a    -0.1606   0.4962   0.5584
#
#   Coordination Sequence :
#
# PCOD1530573 VB3O7           R =  0.0112  169
#   4
#   6  6  6  6
#    3   7  16  26  34  47  72  98 111 139
#    3   8  16  25  34  48  74  95 111 141
#    5  12  17  26  42  60  71  89 130 176
#    3   7  15  21  34  51  65  82 116 150
#
#_framework_density   11.76
#
