data_PCOD1501328
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501328 R =  0.0047
Probable space group: R 3
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         19.7714
_cell_length_b         19.7714
_cell_length_c          4.7304
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1601.40
_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      0.16716   0.42758   0.81368
B2      0.57706   0.74272   0.81708
B3      0.25684   0.83517   0.82573
B4      0.83296   0.75842   0.11689
B5      0.24570   0.06313   0.14148
B6      0.93052   0.18013   0.14581
B7      0.49041   0.08537   0.49162
B8      0.90825   0.39816   0.47654
B9      0.59213   0.50632   0.47785
B10      0.19766   0.55565   0.63765
B11     -0.56068  -0.35199   0.68498
B12      0.35495  -0.20603   0.70769
B13     -0.13213   0.89164   0.95785
B14     -0.88720  -0.02604   1.00865
B15      0.01528   0.12316   1.05220
B16      0.53520   0.22252   0.36314
B17     -0.22210  -0.69166   0.31942
B18      0.68158  -0.54226   0.37959
B19      0.31533   0.54041   0.50799
B20     -0.53995  -0.22099   0.53680
B21      0.22942  -0.31179   0.56006
B22     -0.01827   0.87913   0.85059
B23     -0.88429   0.09741   0.84884
B24     -0.11455   0.01929   0.89234
B25      0.64485   0.20448   0.22840
B26     -0.21956  -0.56701   0.16776
B27      0.55518  -0.65372   0.19690
B28     -0.10776   0.13771   0.65780
B29     -0.12561  -0.24324   0.63046
B30      0.23439   0.10348   0.64750
B31     -0.44623   0.45986   0.98012
B32     -0.46626   0.08602   1.00363
B33     -0.10101   0.43838   0.98220
B34      0.22122  -0.20059   0.33493
B35      0.20899  -0.58078   0.31765
B36      0.57873  -0.21592   0.32613
O1      0.15494   0.49006   0.79939
O2      0.17017   0.39192   0.56925
O3      0.16793   0.39544   1.06946
O4      0.61334   0.77775   0.56823
O5      0.51002   0.67120   0.81096
O6      0.60803   0.77996   1.06814
O7      0.32883   0.84096   0.81696
O8      0.22105   0.83679   0.57958
O9      0.22189   0.83238   1.07952
O10      0.83633   0.73024   0.37764
O11      0.82228   0.82158   0.09164
O12      0.83686   0.72135  -0.12271
O13      0.26726   0.10296   0.39307
O14      0.27181   0.10397  -0.10721
O15      0.18192  -0.01101   0.13123
O16      0.89249   0.16874   0.39895
O17      1.00025   0.18089   0.13465
O18      0.89239   0.17648  -0.10104
O19      0.48240   0.15016   0.46728
O20      0.49548   0.05804   0.75216
O21      0.49738   0.05036   0.25176
O22      0.93195   0.43751   0.72827
O23      0.84405   0.32450   0.46787
O24      0.93593   0.43865   0.22794
O25      0.55354   0.49444   0.72957
O26      0.66486   0.51357   0.47152
O27      0.55149   0.49377   0.22997
O28      0.27324   0.57642   0.57047
O29      0.17543   0.61090   0.60426
O30     -0.58208  -0.29748   0.62278
O31     -0.60945  -0.42805   0.60620
O32      0.30268  -0.28401   0.67172
O33      0.42747  -0.17486   0.58530
O34     -0.05299   0.92054   0.94069
O35     -0.16137   0.93943   0.88608
O36     -0.90583   0.03219   1.01081
O37     -0.94464  -0.10049   0.94207
O38     -0.04607   0.04794   1.04188
O39      0.08160   0.14191   0.90024
O40      0.61279   0.24402   0.35886
O41      0.51060   0.26634   0.21697
O42     -0.24427  -0.63602   0.30885
O43     -0.27645  -0.76765   0.25704
O44      0.62175  -0.61788   0.35806
O45      0.75045  -0.52003   0.24004
O46      0.28519   0.47888   0.32209
O47     -0.48071  -0.19935   0.34511
O48      0.21888  -0.27092   0.34727
O49     -0.05412   0.82364   0.64410
O50     -0.82417   0.12151   0.65897
O51     -0.11927   0.06353   0.67801
O52      0.60458   0.15361   0.01325
O53     -0.15674  -0.53962  -0.01112
O54      0.54412  -0.61388  -0.01833
#
#_symmetry_space_group_name_H-M  R 3
#_symmetry_Int_Tables_number  146
#
#   Starting Wyckoff positions:
#
#    1     9b     0.1659   0.4220   0.8013
#    2     9b     0.2042   0.5560   0.7343
#    3     9b     0.3167   0.5516   0.5051
#    4     9b    -0.0954   0.1455   0.6735
#
#   Coordination Sequence :
#
# PCOD1501328 B2O3            R =  0.0047  146
#   2
#  18 18
#    3   5   8  12  13  12  12   0   0   0
#    3   5   7  10  12  12  12   0   0   0
#
#_framework_density   22.48
#
