data_PCOD1500159
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500159 R =  0.0053
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         19.7515
_cell_length_b         19.7515
_cell_length_c          8.8346
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2984.79
_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      0.72030  -0.00597   0.50105
B2      0.00398   0.72419   0.50100
B3      0.28241   0.27333   0.50035
B4      0.27703   0.00029   0.49690
B5      0.00249   0.27810   0.49921
B6      0.72117   0.72501   0.49922
B7      0.86186  -0.00001   0.50619
B8      0.00070   0.86124   0.49902
B9     -0.86053  -0.86087   0.49933
B10     -0.86128   0.00066   0.48494
B11      0.00046  -0.86148   0.48920
B12      0.86200   0.86121   0.51291
B13      0.68009  -0.00857   0.20881
B14     -0.00620   0.68060   0.21043
B15     -0.68318  -0.68051   0.21078
B16     -0.67872  -0.00377   0.21397
B17      0.00045  -0.68195   0.21470
B18      0.68779   0.69380   0.20340
B19      0.00171   0.68387  -0.21089
B20      0.67775  -0.00065  -0.21420
B21     -0.68483  -0.68676  -0.21075
B22     -0.00125  -0.68718  -0.20658
B23     -0.69374  -0.00145  -0.20641
B24      0.67262   0.67603  -0.21824
B25     -0.10906  -0.75770   0.00807
B26      0.74857   0.64364  -0.00550
B27     -0.64610   0.10696   0.00535
B28      0.10805   0.74702   0.00883
B29     -0.75237  -0.64219  -0.00135
B30      0.63043  -0.11485  -0.00662
B31     -0.75526  -0.11233   0.00679
B32      0.63579   0.75022  -0.01286
B33      0.10947  -0.64170   0.00242
B34      0.75238   0.10382  -0.00091
B35     -0.64601  -0.75458   0.00218
B36     -0.11116   0.64694  -0.00977
O1      0.79260   0.00029   0.50755
O2      0.68737  -0.00788   0.36332
O3      0.68418  -0.00294   0.63147
O4      0.00127   0.79219   0.50697
O5     -0.00923   0.68579   0.36513
O6      0.00602   0.68930   0.63400
O7      0.20938   0.20799   0.50299
O8      0.31096   0.31170   0.36543
O9      0.31342   0.31223   0.63386
O10      0.20835   0.00115   0.48281
O11      0.31500  -0.00224   0.36867
O12      0.30378  -0.00316   0.63831
O13     -0.00080   0.20728   0.48756
O14      0.00190   0.31639   0.37000
O15     -0.00172   0.30618   0.63883
O16      0.79266   0.79176   0.51090
O17      0.68970   0.69764   0.35864
O18      0.68323   0.68492   0.62770
O19      0.86151  -0.06962   0.51038
O20      0.93148   0.06883   0.49535
O21     -0.06854   0.86135   0.50901
O22      0.06978   0.93076   0.48908
O23     -0.92967  -0.86036   0.49577
O24     -0.86154  -0.93069   0.50640
O25      0.64688  -0.07847   0.13220
O26      0.72281   0.05938   0.12783
O27      0.06537   0.71801   0.13977
O28     -0.07214   0.65928   0.12534
O29     -0.72394  -0.65172   0.13418
O30     -0.65428  -0.72010   0.13065
O31     -0.65442   0.06436   0.13413
O32     -0.72103  -0.07358   0.13903
O33     -0.06920  -0.72800   0.14138
O34      0.06906  -0.65736   0.13640
O35      0.72699   0.66263   0.12878
O36      0.65788   0.73196   0.12150
O37      0.06901   0.72082  -0.12631
O38     -0.06883   0.66041  -0.14098
O39      0.64524  -0.06949  -0.13393
O40      0.72550   0.06790  -0.13858
O41     -0.72713  -0.66036  -0.13201
O42     -0.65964  -0.73106  -0.13542
O43     -0.06900  -0.73032  -0.12577
O44      0.06879  -0.65336  -0.13031
O45     -0.66220   0.06873  -0.13135
O46     -0.73366  -0.06970  -0.12533
O47      0.71540   0.65112  -0.13660
O48      0.64362   0.71732  -0.14386
O49     -0.18020  -0.82516   0.00809
O50      0.81737   0.64253  -0.01311
O51     -0.64804   0.17526   0.01480
O52      0.17695   0.81689   0.01238
O53     -0.81842  -0.63590  -0.00237
O54      0.62401  -0.18702  -0.01936
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD1500159 B2O3            R =  0.0053  191
#   4
#   6  6 12 12
#    3   6  10  13  17  22  22  18  18   0
#    3   6  11  15  16  16  18  20  18   0
#    3   5   9  13  16  20  22  22  21   0
#    3   5   8  13  17  18  21  25  23   0
#
#_framework_density   12.06
#
