data_PCOD1500176
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500176 R =  0.0044
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   22
_cell_length_a         13.9194
_cell_length_b         13.9194
_cell_length_c         20.4001
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3423.00
_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     -0.00307  -0.00186   0.23650
B2     -0.00256  -0.00535   0.76082
B3     -0.11245  -0.22790   0.25130
B4      0.22154   0.11259   0.24785
B5     -0.11349   0.11088   0.23892
B6      0.11161   0.21885  -0.25249
B7     -0.22603  -0.10849  -0.24193
B8      0.11252  -0.11347  -0.25691
B9      0.31987   0.33685   0.26128
B10     -0.33711  -0.00503   0.25111
B11      0.01998  -0.31945   0.24768
B12     -0.31204  -0.33032  -0.25446
B13      0.33508   0.03098  -0.25026
B14     -0.01602   0.31700  -0.25192
B15      0.33738   0.31571  -0.25384
B16     -0.01672  -0.33513  -0.25112
B17     -0.31063   0.02990  -0.25349
B18     -0.33638  -0.31851   0.25259
B19      0.01723   0.33457   0.24966
B20      0.31319  -0.02039   0.25027
B21     -0.46727  -0.13150   0.15332
B22      0.14894  -0.33778   0.15549
B23      0.33895   0.47026   0.16077
B24      0.46716   0.13790   0.64727
B25     -0.13993   0.33797   0.65405
B26     -0.33702  -0.47147   0.64968
B27     -0.13903  -0.47375  -0.15517
B28     -0.32560   0.14449  -0.15060
B29      0.47684   0.33414  -0.15475
B30      0.14053   0.47652   0.34553
B31      0.32698  -0.14166   0.34914
B32     -0.47091  -0.32859   0.35056
B33      0.47859   0.14187  -0.15273
B34     -0.13169   0.33443  -0.15184
B35     -0.33098  -0.46973  -0.15701
B36     -0.47371  -0.13626   0.34616
B37      0.13506  -0.33029   0.35015
B38      0.33509   0.47665   0.35579
B39      0.14272   0.46399   0.15148
B40      0.33652  -0.13829   0.15395
B41     -0.47149  -0.32685   0.15772
B42     -0.14275  -0.46830   0.65182
B43     -0.33409   0.14668   0.64877
B44      0.46814   0.33173   0.64634
O1     -0.05814  -0.11472   0.24457
O2      0.11049   0.05669   0.23346
O3     -0.06223   0.05091   0.22494
O4      0.05343   0.10528   0.74467
O5     -0.11473  -0.05679   0.77210
O6      0.04429  -0.06884   0.74523
O7     -0.05525  -0.28350   0.24253
O8     -0.22590  -0.28637   0.25559
O9      0.27331   0.22358   0.26266
O10      0.27942   0.05678   0.25062
O11     -0.22358   0.05704   0.25574
O12     -0.04945   0.22161   0.25359
O13      0.05650   0.27741  -0.25486
O14      0.22512   0.27392  -0.24893
O15     -0.28360  -0.22069  -0.25327
O16     -0.27460  -0.04564  -0.25467
O17      0.22434  -0.04603  -0.24727
O18      0.06644  -0.22622  -0.25081
O19      0.33318   0.39018   0.20251
O20      0.33770   0.39580   0.31834
O21     -0.38232  -0.05736   0.19268
O22     -0.39507  -0.05354   0.30756
O23      0.07075  -0.32989   0.19257
O24      0.06110  -0.32397   0.30818
O25     -0.32157  -0.38618  -0.19713
O26     -0.32824  -0.38547  -0.31275
O27      0.39781   0.06759  -0.19426
O28      0.38695   0.06670  -0.30986
O29     -0.05878   0.32381  -0.19250
O30     -0.06678   0.32327  -0.30819
O31      0.39630   0.32234  -0.19841
O32      0.38280   0.32037  -0.31430
O33     -0.06175  -0.38808  -0.19288
O34     -0.07143  -0.38175  -0.30869
O35     -0.31822   0.07377  -0.19472
O36     -0.32343   0.07323  -0.31109
O37     -0.39564  -0.33332   0.30911
O38     -0.38243  -0.31303   0.19415
O39      0.06332   0.39460   0.30582
O40      0.06357   0.38181   0.19036
O41      0.32172  -0.06591   0.30818
O42      0.32051  -0.06618   0.19212
O43     -0.48137  -0.23554   0.14413
O44     -0.55724  -0.11748   0.14369
O45      0.24922  -0.24375   0.14436
O46      0.13907  -0.43963   0.14423
O47      0.24227   0.46731   0.14293
O48      0.43683   0.56898   0.15445
O49      0.47458   0.23821   0.63371
O50      0.56182   0.13167   0.63868
O51     -0.24140   0.24852   0.63860
O52     -0.12725   0.44194   0.64693
O53     -0.24390  -0.47890   0.63715
O54     -0.43878  -0.56505   0.64165
O55     -0.23934  -0.47981  -0.14500
O56     -0.12722  -0.56514  -0.14668
O57     -0.23023   0.24143  -0.13571
O58     -0.42765   0.13519  -0.14130
O59      0.48463   0.24192  -0.14047
O60      0.56678   0.43844  -0.14615
O61      0.23599   0.47530   0.36091
O62      0.13567   0.57160   0.35518
O63      0.22945  -0.23376   0.36744
O64      0.42462  -0.14340   0.35298
O65     -0.46481  -0.22808   0.36002
O66     -0.56802  -0.42442   0.36442
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD1500176 B2O3            R =  0.0044  194
#   4
#   2  6 12 24
#    3   6  12  12  18  12  18  24  36   0
#    3   6  12  14  14  16  18  26  32   0
#    3   6  10  12  14  16  23  25  30   0
#    3   6   9  11  16  21  27  27  25   0
#
#_framework_density   12.85
#
