data_PCOD1501215
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501215 R =  0.0021
Probable space group: P 4/N C C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         11.8779
_cell_length_b         11.8779
_cell_length_c          8.5209
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1202.16
_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      0.95641   0.27311   0.66919
B2      0.53393   0.21348   0.67526
B3      0.23143   0.94710   0.67990
B4      0.27257   0.54311   0.67689
B5      0.05897   0.77058   0.81716
B6      0.45639   0.72416   0.81619
B7      0.77755   0.46103   0.81617
B8      0.72719   0.05422   0.81871
B9      0.04413   0.71840   0.31573
B10      0.47022   0.77353   0.31829
B11      0.77562   0.05086   0.31735
B12      0.72229   0.45997   0.32004
B13      0.96425   0.21696   0.16999
B14      0.54997   0.27175   0.17983
B15      0.22532   0.53363   0.18170
B16      0.27933   0.94647   0.17930
B17      0.94471   0.14297   0.44133
B18     -0.42679   0.34548   0.45244
B19      0.35737   0.92566   0.44755
B20      0.14500  -0.44010   0.44765
B21     -0.92694   0.64221   0.04827
B22      1.44191  -0.15326   0.04951
B23      0.65315   1.43066   0.04840
B24     -0.14334  -0.94044   0.04874
B25     -0.92694  -0.15523  -0.45176
B26      1.43026   0.65027  -0.45255
B27      0.64936  -0.93962  -0.44836
B28     -0.14603   1.43532  -0.45651
B29      0.92780   0.34405   0.93899
B30     -0.44223   0.14729   0.94747
B31      0.34296  -0.42894   0.94661
B32      0.15111   0.93376   0.94770
O1      0.95709   0.17002   0.59683
O2      0.98020   0.28018   0.82638
O3      0.94467   0.36974   0.58278
O4      0.56526   0.31319   0.60657
O5      0.50797   0.21075   0.83219
O6      0.55243   0.11464   0.59585
O7      0.33249   0.93256   0.60428
O8      0.22877   0.96787   0.83823
O9      0.13328   0.93718   0.59636
O10      0.17069   0.56004   0.60455
O11      0.27605   0.52163   0.83495
O12      0.37029   0.55740   0.59378
O13      0.06123   0.86975   0.89948
O14      0.07950   0.67078   0.89265
O15      0.03425   0.77107   0.65972
O16      0.43807   0.62730   0.90021
O17      0.47822   0.71894   0.65837
O18      0.45798   0.82563   0.89272
O19      0.87576   0.44253   0.89667
O20      0.67672   0.44929   0.89315
O21      0.77925   0.47009   0.65581
O22      0.63119   0.06320   0.90700
O23      0.72100   0.02051   0.66500
O24      0.82982   0.05308   0.89250
O25      0.03315   0.71869   0.15534
O26      0.05267   0.61805   0.39458
O27      0.06912   0.81676   0.39227
O28      0.45349   0.87246   0.39800
O29      0.48720   0.77561   0.15930
O30      0.44575   0.67344   0.39141
O31      0.87442   0.05625   0.40008
O32      0.77854   0.02914   0.15935
O33      0.67502   0.04825   0.39579
O34      0.62784   0.44234   0.40914
O35      0.71425   0.48407   0.16308
O36      0.82633   0.44847   0.38823
O37      0.98057   0.21778   0.32938
O38      0.93723   0.31511   0.09417
O39      0.95220   0.11590   0.09401
O40      0.52766   0.27856   0.33745
O41      0.56160   0.36789   0.09268
O42      0.53819   0.17103   0.10272
O43      0.12592   0.54687   0.10176
O44      0.22489   0.52480   0.34208
O45      0.32479   0.54918   0.10258
O46      0.28267   0.96540   0.33814
O47      0.17751   0.93834   0.10414
O48      0.37770   0.93681   0.09597
#
#_symmetry_space_group_name_H-M  P 4/N C C
#_symmetry_Int_Tables_number  130
#
#   Starting Wyckoff positions:
#
#    1    16g     0.9356   0.2722   0.6969
#    2    16g     0.9632   0.1294   0.4632
#
#   Coordination Sequence :
#
# PCOD1501215 B2O3            R =  0.0021  130
#   1
#  32
#    3   5   8  10   9   8   8   8   8   0
#
#_framework_density   26.62
#
