data_PCOD1500505
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500505 R =  0.0040
Probable space group: I 41 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         15.9454
_cell_length_b         15.9454
_cell_length_c          9.0764
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2307.73
_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      0.44210   0.05911   0.60131
B2      0.06490   0.44629   0.10849
B3      0.94880   0.93833   0.85675
B4      0.55718   0.56527   0.35969
B5      0.06385   0.05837   0.15025
B6      0.43339   0.44565   0.64467
B7      0.55244   0.93760   0.89912
B8      0.94003   0.56357   0.39404
B9      0.93929   0.55728   0.10255
B10      0.56643   0.94670   0.60856
B11      0.44422   0.44152   0.35349
B12      0.05792   0.06585   0.85972
B13      0.56189   0.55254   0.65028
B14      0.93756   0.94801   0.14640
B15      0.05335   0.44014   0.39971
B16      0.44090   0.06222   0.89323
B17      0.33927   0.09649   0.37061
B18      0.16467   0.39915   0.87952
B19     -0.09823   0.83825   0.62668
B20      0.60322  -0.33530   0.12954
B21      0.16765   0.09800  -0.62031
B22      0.33632   0.39910  -0.12306
B23      0.59177   0.83611   0.13098
B24     -0.09779  -0.33347  -0.37654
B25      0.83645   0.59610   0.87149
B26     -0.33566  -0.09954   0.37708
B27      0.40668   0.33615   0.12606
B28      0.10292   0.16682   0.63031
B29     -0.33501   0.59317  -0.12000
B30      0.83567  -0.09581  -0.62468
B31      0.09794   0.33811  -0.37256
B32      0.40733   0.16497   0.12397
O1      0.42362   0.07478   0.74666
O2      0.38387   0.07726   0.49501
O3      0.50628   0.00437   0.56996
O4      0.07570   0.42768   0.25513
O5      0.00318   0.50244   0.07023
O6      0.12017   0.41753   0.00464
O7      0.92421   0.88304   0.74955
O8      0.92674   0.92599   1.00140
O9      1.00370   1.00208   0.82358
O10      0.50075   0.50393   0.32120
O11      0.57498   0.57612   0.50652
O12      0.58367   0.62222   0.25653
O13      0.12037   0.08096   0.25701
O14      0.07888   0.07781   0.00510
O15      0.00053   0.00292   0.18291
O16      0.42144   0.42871   0.49779
O17      0.49614   0.50029   0.68407
O18      0.37817   0.41650   0.74847
O19      0.57534   0.92582   0.75457
O20      0.49552   0.99940   0.93211
O21      0.57560   0.88079   1.00510
O22      0.92364   0.57685   0.24727
O23      0.99492   0.50077   0.43207
O24      0.91982   0.62389   0.49580
O25      0.88295   0.57958  -0.00472
O26      0.62243   0.91838   0.50519
O27      0.42501   0.38242   0.24921
O28      0.08342   0.12184   0.75434
O29      0.61876   0.57384   0.75719
O30      0.88156   0.92180   0.25123
O31      0.07492   0.38183   0.50401
O32      0.42134   0.12330   0.99390
O33      0.38018   0.12132   0.24518
O34      0.25337   0.09276   0.37268
O35      0.25054   0.40322   0.88089
O36      0.12326   0.38007   0.75144
O37     -0.09312   0.75237   0.62706
O38     -0.12466   0.87911   0.50203
O39      0.59553  -0.24974   0.12464
O40      0.62569  -0.37846   0.00494
O41      0.12944   0.12612  -0.49431
O42      0.38028   0.37543  -0.00006
O43      0.62041   0.87703   0.25399
O44     -0.12474  -0.37645  -0.25450
O45      0.75084   0.58864   0.87542
O46     -0.25015  -0.09120   0.37107
O47      0.41435   0.25055   0.12983
O48      0.09314   0.25222   0.62885
#
#_symmetry_space_group_name_H-M  I 41 2 2
#_symmetry_Int_Tables_number   98
#
#   Coordination Sequence :
#
# PCOD1500505 B2O3            R =  0.0040   98
#   2
#  16 16
#    3   5   9  17  27  36  45  60  86 111
#    3   6  11  18  24  34  50  67  88 109
#
#_framework_density   13.87
#
