data_PCOD1530411
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V4B2O13        PCOD1530411 R =  0.0145
Probable space group: P 4/N M M
;
_chemical_formula_sum  "V4 B2 O13"
_cell_formula_units_Z    4
_cell_length_a         14.5640
_cell_length_b         14.5640
_cell_length_c         18.1070
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3840.68
_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      0.25437   0.94734   0.42595
B2      0.25906   0.55320   0.41338
B3      0.53196   0.25202   0.41340
B4      0.97618   0.25505   0.40670
B5      0.75435   0.46537   0.57684
B6      0.75641   0.04983   0.58141
B7      0.47779   0.75323   0.58179
B8      0.02277   0.74689   0.57823
V9     -0.08866   0.09293   0.49020
V10      0.58414   0.41627   0.49886
V11      0.42836  -0.07925   0.49944
V12      0.08691   0.58311   0.49451
V13      0.07799  -0.08164   0.50343
V14      0.42332   0.58625   0.50313
V15      0.59015   0.08580   0.49383
V16     -0.07696   0.41857   0.49368
V17      0.25347   0.06716   0.55240
V18      0.25695   0.42700   0.53735
V19      0.42761   0.24837   0.55006
V20      0.07991   0.24965   0.54195
V21     -0.24543   0.57262  -0.55723
V22     -0.24232  -0.06894  -0.55054
V23      0.58093  -0.24745  -0.55258
V24     -0.07068  -0.25072  -0.56151
O1      0.32321   0.88920   0.44995
O2      0.16792   0.90975   0.43327
O3      0.25718   1.03586   0.45414
O4      0.17311   0.59161   0.42134
O5      0.33076   0.60789   0.43700
O6      0.26487   0.46419   0.44010
O7      0.58985   0.32463   0.42966
O8      0.57214   0.16596   0.41753
O9      0.44803   0.25454   0.44981
O10      0.92141   0.17833   0.41631
O11      0.93098   0.33783   0.41638
O12      1.06091   0.25227   0.44174
O13      0.66857   0.42473   0.57335
O14      0.82750   0.40896   0.55887
O15      0.75933   0.55069   0.54286
O16      0.66984   0.08679   0.57178
O17      0.82862   0.10837   0.56619
O18      0.76660  -0.03453   0.54670
O19      0.43823   0.66682   0.57964
O20      0.41836   0.82466   0.56421
O21      0.56295   0.75945   0.54780
O22      0.07075   0.66553   0.56961
O23      0.07334   0.82708   0.57257
O24     -0.05949   0.74937   0.53977
O25      0.01242   0.01964   0.47701
O26     -0.01235   0.16474   0.54692
O27     -0.14949   0.01265   0.42794
O28      0.48436   0.48404   0.47135
O29      0.51081   0.34401   0.55688
O30      0.65722   0.49097   0.44221
O31      0.50181   0.00904   0.45758
O32      0.35291  -0.01141   0.56116
O33      0.48938  -0.16131   0.43898
O34     -0.01060   0.51614   0.52781
O35      0.16628   0.51346   0.54931
O36      0.00878   0.65078   0.43699
O37      0.15488  -0.01216   0.56058
O38      0.00787  -0.15139   0.44091
O39      0.34450   0.51463   0.55708
O40      0.49609   0.65968   0.44569
O41      0.50376   0.14650   0.54886
O42      0.67423   0.02357   0.43755
O43     -0.00629   0.34131   0.54968
O44     -0.14513   0.49553   0.43530
O45      0.33553   0.16280   0.55896
O46      0.16587   0.15918   0.55468
O47      0.33963   0.33802   0.56488
O48      0.16943   0.33678   0.53473
O49     -0.16174   0.66414  -0.57801
O50     -0.33027   0.66525  -0.56512
O51     -0.16207  -0.16462  -0.55864
O52     -0.33496  -0.15457  -0.55013
#
#_symmetry_space_group_name_H-M  P 4/N M M
#_symmetry_Int_Tables_number  129
#
#   Starting Wyckoff positions:
#
#    1     8i     0.2500   0.9465   0.4036
#    2     8h    -0.0766   0.0766   0.5000
#    3     8i     0.2500   0.0829   0.5624
#
#   Coordination Sequence :
#
# PCOD1530411 V4B2O13         R =  0.0145  129
#   3
#   8  8  8
#    3   8  13  19  26  27  37  44  41   0
#    5   8  14  21  24  33  39  38  49   0
#    5  11  15  20  28  31  35  45  47   0
#
#_framework_density    6.25
#
