data_PCOD1502103
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502103 R =  0.0055
Probable space group: I 4/M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         13.5619
_cell_length_b         13.5619
_cell_length_c          8.8609
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1629.73
_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      0.71838   0.62784   0.25453
B2      0.30539   0.36335   0.25297
B3      0.37136   0.70931   0.25840
B4      0.62606   0.30716   0.23099
B5      0.30815   0.38567   0.76812
B6      0.69932   0.63636   0.75869
B7      0.63343   0.29654   0.73756
B8      0.38087   0.69795   0.77033
B9      0.18583   0.11469   0.74019
B10      0.77699   0.87146   0.76022
B11      0.87488   0.20492   0.76855
B12      0.13088   0.80167   0.75323
B13      0.81063   0.86975   0.26390
B14      0.19263   0.13253   0.25365
B15      0.12760   0.78551   0.23816
B16      0.86872   0.21206   0.24484
B17      0.76063   0.70137   0.00549
B18     -0.75350  -0.70194   0.00549
B19     -0.69426   0.76502   0.00873
B20      0.70631  -0.75197  -0.00644
B21      1.24978   1.20109   0.49680
B22     -0.25287  -0.19785   0.50070
B23     -0.19249   1.25146   0.50830
B24      1.19154  -0.25716   0.50035
B25      0.04459   0.24311   0.24580
B26     -0.04969  -0.25562   0.23482
B27     -0.21771   0.04911   0.26578
B28      0.21650  -0.05426   0.26927
B29     -0.04790  -0.19437  -0.27598
B30      0.05088   0.23921  -0.22697
B31      0.24815  -0.06078  -0.23807
B32     -0.24100   0.05120  -0.23818
B33      0.55488   0.74688   0.75382
B34      0.45269   0.27226   0.74656
B35      0.25020   0.56259   0.74114
B36      0.72507   0.45438   0.75615
B37      0.44698   0.25310   0.24825
B38      0.55690   0.72951   0.24341
B39      0.74557   0.44866   0.24500
B40      0.29828   0.54556   0.21638
B41      0.81170  -0.60653  -0.00771
B42     -0.78733   0.61194  -0.00866
B43      0.61200   0.80742   0.00897
B44     -0.60856  -0.80619  -0.00895
B45      1.30315  -0.11371   0.50499
B46     -0.29930   1.10557   0.50197
B47      1.10135   1.29677   0.50780
B48     -0.09672  -0.29582   0.49264
O1      0.78049   0.65715   0.14108
O2      0.64050   0.68547   0.29791
O3      0.73234   0.53672   0.31850
O4      0.35987   0.28640   0.30924
O5      0.33512   0.45904   0.27382
O6      0.23696   0.34388   0.14258
O7      0.46757   0.70728   0.30699
O8      0.31065   0.63193   0.29494
O9      0.34774   0.77653   0.14840
O10      0.53175   0.30244   0.28603
O11      0.69470   0.36784   0.29622
O12      0.65691   0.23855   0.12777
O13      0.37047   0.32133   0.69618
O14      0.28179   0.47119   0.69550
O15      0.24338   0.35221   0.87533
O16      0.64409   0.71235   0.70195
O17      0.68476   0.54171   0.70877
O18      0.76652   0.65016   0.87252
O19      0.54131   0.28618   0.67516
O20      0.69649   0.36838   0.68763
O21      0.65644   0.23891   0.85967
O22      0.47063   0.70334   0.69899
O23      0.30700   0.64333   0.70589
O24      0.36186   0.76677   0.87993
O25      0.13043   0.18345   0.81576
O26      0.20318   0.02503   0.80634
O27      0.24574   0.14331   0.62350
O28      0.72352   0.84625   0.63503
O29      0.86282   0.82257   0.79246
O30      0.75901   0.96024   0.83039
O31      0.96140   0.22584   0.84246
O32      0.84097   0.10965   0.77376
O33      0.84987   0.26287   0.64742
O34      0.03808   0.83099   0.79671
O35      0.21111   0.85064   0.81018
O36      0.13911   0.73891   0.63246
O37      0.73736   0.85346   0.36792
O38      0.86460   0.79416   0.20246
O39      0.83045   0.96513   0.22124
O40      0.13124   0.20279   0.19385
O41      0.17526   0.03417   0.22849
O42      0.26269   0.15771   0.35825
O43      0.03711   0.77530   0.17064
O44      0.18901   0.86085   0.19585
O45      0.14723   0.72933   0.36305
O46      0.95849   0.21838   0.17359
O47      0.80451   0.13885   0.20366
O48      0.86112   0.26263   0.37845
O49      0.71141   0.78977   0.00246
O50     -0.70867  -0.79248  -0.00155
O51     -0.78101   0.71286   0.00286
O52      0.79697  -0.70685  -0.01080
O53      1.20226   1.29060   0.49891
O54     -0.19665  -0.28179   0.49708
O55     -0.28215   1.20519   0.49493
O56      1.28277  -0.21301   0.50426
O57      0.04388   0.29253   0.38067
O58     -0.04900  -0.31575   0.35923
O59     -0.28664   0.04562   0.37880
O60      0.28943  -0.05961   0.37561
O61     -0.04153  -0.26597  -0.38554
O62      0.05701   0.29744  -0.35318
O63      0.30993  -0.06342  -0.36062
O64     -0.30472   0.06467  -0.35665
O65      0.55390   0.80282   0.88265
O66      0.44108   0.20213   0.85673
O67      0.18201   0.57425   0.85468
O68      0.79538   0.45012   0.86681
O69      0.44454   0.19349   0.12312
O70      0.56571   0.80823   0.14693
O71      0.81300   0.43893   0.13086
O72      0.28126   0.55431   0.06421
#
#_symmetry_space_group_name_H-M  I 4/M
#_symmetry_Int_Tables_number   87
#
#   Starting Wyckoff positions:
#
#    1    16i     0.6956   0.6374   0.2622
#    2     8h     0.7607   0.6923   0.0000
#    3    16i     0.0548   0.2251   0.2717
#    4     8h     0.7741  -0.6022   0.0000
#
#   Coordination Sequence :
#
# PCOD1502103 B2O3            R =  0.0055   87
#   2
#  32 16
#    3   5   6   5   3   1   0   0   0   0
#    3   4   5   6   4   1   0   0   0   0
#
#_framework_density   29.45
#
