data_PCOD1531789
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B7O18        PCOD1531789 R =  0.0058
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V3 B7 O18"
_cell_formula_units_Z    1
_cell_length_a         16.6198
_cell_length_b         16.6198
_cell_length_c          4.9167
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1176.13
_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      0.00238  -0.00414   0.56618
V2      0.19467  -0.00155   0.50841
V3      0.00795   0.18812   0.49919
V4     -0.18904  -0.19272   0.49835
B5      0.09937  -0.12608   0.01370
B6      0.13761   0.22610  -0.00890
B7     -0.21640  -0.09547  -0.00090
B8     -0.11916   0.09534   0.00829
B9      0.22948   0.12838   0.00163
B10     -0.09146  -0.22057  -0.00313
O1      0.08275  -0.00587   0.51731
O2      0.00677   0.07791   0.49584
O3     -0.07900  -0.08296   0.49969
O4      0.14463  -0.09585   0.25864
O5      0.23195   0.08423   0.23500
O6      0.15168  -0.08768   0.78301
O7      0.23822   0.09230   0.75910
O8      0.09186   0.22942   0.22010
O9     -0.08752   0.13987   0.25400
O10      0.10366   0.23350   0.74307
O11     -0.07587   0.14503   0.77806
O12     -0.23108  -0.14377   0.23839
O13     -0.14053  -0.23343   0.23354
O14     -0.23051  -0.14516   0.76341
O15     -0.14031  -0.23505   0.75850
O16      0.00402  -0.17006  -0.00024
O17      0.19212   0.18564   0.00543
O18     -0.16621  -0.00009  -0.00118
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     3g     0.1926   0.0000   0.5000
#    3     6j     0.0984  -0.1517   0.0000
#
#   Coordination Sequence :
#
# PCOD1531789 V3B7O18         R =  0.0058  189
#   3
#   1  3  6
#    3  12   6  14   6  14   6   0   0   0
#    5   8  14  10  10  10  10   0   0   0
#    3   9  12  13  10  10  10   0   0   0
#
#_framework_density    8.50
#
