data_PCOD1531225
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB3O7          PCOD1531225 R =  0.0125
Probable space group: P 41
;
_chemical_formula_sum  "V B3 O7"
_cell_formula_units_Z    4
_cell_length_a         18.2993
_cell_length_b         18.2993
_cell_length_c          6.3525
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2127.22
_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      0.38127   0.69450   0.85454
B2      0.62214   0.30335   0.35472
B3      0.30233   0.38389   0.11489
B4      0.69716   0.61501   0.61388
V5      0.58525   0.58799   0.95559
V6     -0.58480  -0.58589   1.45975
V7     -0.58858   0.59128   1.21210
V8      0.59134  -0.59171   0.71349
B9     -0.51141  -0.70070   1.18726
B10      0.51392   0.70806   1.69190
B11      0.70686  -0.51417   1.43951
B12     -0.70558   0.51009   0.93106
B13      0.59954   0.67786   0.38475
B14     -0.60064  -0.67715   0.88367
B15     -0.68667   0.59759   0.62742
B16      0.68599  -0.60144   0.13265
O1      0.39448   0.67564   1.06124
O2      0.32546   0.65682   0.75722
O3      0.44052   0.71490   0.73454
O4      0.60617   0.32463   0.55825
O5      0.68106   0.33838   0.26432
O6      0.56212   0.29156   0.22739
O7      0.27772   0.43940  -0.01391
O8      0.33008   0.40367   0.30872
O9      0.33896   0.32826   0.01303
O10      0.67223   0.59872   0.81394
O11      0.66037   0.67033   0.51113
O12      0.72015   0.55782   0.48883
O13      0.48969   0.57635   1.03708
O14      0.57529   0.50043   0.81877
O15      0.60002   0.63548   1.20603
O16      0.55742   0.67601   0.84288
O17     -0.55532  -0.67251   1.34263
O18     -0.56910  -0.50036   1.31613
O19     -0.60351  -0.63480   1.70510
O20     -0.49049  -0.57636   1.55359
O21     -0.66552   0.55088   1.07092
O22     -0.64956   0.60092   1.43993
O23      0.64404  -0.60831   0.95413
O24      0.67509  -0.55624   0.59337
O25     -0.53522  -0.69047   0.98344
O26      0.53553   0.69583   1.48666
O27      0.69639  -0.53560   1.23381
O28     -0.70262   0.53206   0.72370
#
#_symmetry_space_group_name_H-M  P 41
#_symmetry_Int_Tables_number   76
#
#   Starting Wyckoff positions:
#
#    1     4a     0.3931   0.6910   0.7750
#    2     4a     0.5812   0.5925   0.9512
#    3     4a    -0.5229  -0.7340   1.2516
#    4     4a     0.5842   0.6902   0.3907
#
#   Coordination Sequence :
#
# PCOD1531225 VB3O7           R =  0.0125   76
#   3
#   8  4  4
#    3   6  13  19  12  12  10  10  12   0
#    5  11  16  11  11  10  11  11  10   0
#    3   7  12  17  15  10  11  11  10   0
#
#_framework_density    7.52
#
