data_PCOD1531742
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B25O45       PCOD1531742 R =  0.0086
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V3 B25 O45"
_cell_formula_units_Z    1
_cell_length_a         11.1354
_cell_length_b         11.1354
_cell_length_c         13.8033
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1482.27
_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      0.32684   0.64525  -0.00538
V2      0.16737  -0.18724   0.00558
V3      0.15219   0.31614  -0.00361
V4     -0.34666  -0.17498  -0.00506
B5      0.37848   0.38677  -0.15735
B6     -0.37692   0.00816  -0.16930
B7     -0.00429  -0.38373  -0.15984
B8      0.38175   0.37902   0.15714
B9     -0.37591   0.00139   0.15876
B10     -0.00912  -0.37651   0.16482
B11     -0.37852  -0.37669  -0.16535
B12     -0.00429   0.37584  -0.16158
B13      0.38079  -0.00273  -0.16030
B14     -0.38196  -0.38745   0.15752
B15      0.00384   0.39251   0.16005
B16      0.38733   0.00831   0.15981
B17     -0.42953  -0.09233  -0.34598
B18      0.08910  -0.33453  -0.33885
B19      0.33261   0.43321  -0.33780
B20     -0.42853  -0.09861   0.33547
B21      0.09556  -0.32806   0.34100
B22      0.33924   0.43116   0.33658
B23      0.09297   0.42897  -0.34019
B24      0.32979  -0.09459  -0.33809
B25     -0.42799  -0.33009  -0.34514
B26      0.10073   0.43918   0.33774
B27      0.33644  -0.08841   0.33552
B28     -0.42578  -0.33499   0.33854
O1      0.24334   0.50488  -0.01558
O2      0.26873   0.72536   0.01572
O3      0.46731   0.70758  -0.01867
O4      0.03732  -0.28664  -0.08696
O5      0.03386  -0.26967   0.09914
O6      0.28459  -0.07763  -0.09016
O7      0.28145  -0.05834   0.09405
O8      0.28263   0.31565  -0.08595
O9      0.27324   0.33403   0.09324
O10      0.01968   0.30715  -0.08794
O11      0.04582   0.33017   0.09287
O12     -0.34705  -0.06125  -0.09984
O13     -0.32759  -0.04810   0.08658
O14     -0.31416  -0.27459  -0.09642
O15     -0.33679  -0.28438   0.08916
O16      0.33488   0.37103  -0.25223
O17      0.50441   0.50270  -0.13788
O18     -0.36069  -0.01741  -0.26456
O19     -0.48272   0.03375  -0.14708
O20      0.02034  -0.33964  -0.25459
O21     -0.01630  -0.51010  -0.13921
O22      0.35049   0.36735   0.25446
O23      0.51154   0.48373   0.13138
O24     -0.35951  -0.02679   0.25341
O25     -0.48597   0.02091   0.13848
O26      0.01379  -0.34393   0.26179
O27     -0.00811  -0.49432   0.13514
O28     -0.36474  -0.33508  -0.26056
O29      0.02694   0.36246  -0.25598
O30      0.33527  -0.02342  -0.25508
O31     -0.36965  -0.34790   0.25321
O32      0.02219   0.37561   0.25674
O33      0.34833  -0.00888   0.25585
O34     -0.41849  -0.20607  -0.37013
O35     -0.55162  -0.09435  -0.36685
O36      0.20430  -0.20925  -0.36104
O37      0.08813  -0.45410  -0.36563
O38      0.20855   0.42164  -0.36575
O39      0.45179   0.54918  -0.36819
O40     -0.41228  -0.20869   0.36204
O41     -0.55006  -0.10132   0.35836
O42      0.20723  -0.19798   0.35746
O43      0.10549  -0.44135   0.36953
O44      0.21365   0.42329   0.35380
O45      0.45670   0.54745   0.36925
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1c     0.3333   0.6667   0.0000
#    2     3j     0.1698  -0.1698   0.0000
#    3    12o     0.3719   0.3617  -0.1616
#    4    12o    -0.4183  -0.0832  -0.3442
#
#   Coordination Sequence :
#
# PCOD1531742 V3B25O45        R =  0.0086  187
#   4
#   1  3 12 12
#    3  12  12   0   0   0   0   0   0   0
#    5  10   8   4   0   0   0   0   0   0
#    3   7  10   6   1   0   0   0   0   0
#    3   5   7   7   4   1   0   0   0   0
#
#_framework_density   18.89
#
