data_PCOD1500481
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500481 R =  0.0028
Probable space group: I M M A
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         13.7300
_cell_length_b         17.8861
_cell_length_c         10.4576
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2568.13
_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      0.10030   0.00110   0.00003
B2      0.90346   0.50428  -0.00706
B3      0.90064   0.00314   0.00016
B4      0.10232   0.50438   0.00286
B5      0.60008   0.50287   0.49239
B6      0.40356   0.00479   0.50559
B7      0.40115   0.50736   0.49296
B8      0.60283   0.00083   0.49843
B9      0.16060  -0.08898  -0.19005
B10     -0.15944   0.58955  -0.20285
B11     -0.16299   0.41236   0.17712
B12      0.16269   0.09406   0.18586
B13     -0.16091   0.09442   0.18843
B14      0.16288   0.41260   0.19123
B15      0.16406   0.59423  -0.18413
B16     -0.16470  -0.08860  -0.18532
B17      0.66137   0.41392   0.30085
B18      0.33702   0.09037   0.31331
B19      0.33776  -0.08676   0.69049
B20      0.66228   0.59191   0.68186
B21      0.34031   0.58565   0.69746
B22      0.66248  -0.09178   0.68440
B23      0.66262   0.09262   0.30970
B24      0.33849   0.41108   0.31416
B25      0.00110   0.17938   0.22327
B26     -0.00079   0.33240   0.23635
B27      0.00051   0.67520  -0.23892
B28     -0.00226  -0.17158  -0.23057
B29      0.49907   0.67316   0.73197
B30      0.49783  -0.17388   0.72032
B31      0.49884   0.17436   0.27274
B32      0.50111   0.32721   0.27363
O1      0.14955  -0.04051  -0.08925
O2      0.14951   0.04338   0.08871
O3      0.00047   0.00307  -0.00219
O4      1.00266   0.50954   0.00375
O5      0.85555   0.54038  -0.10401
O6      0.85212   0.46191   0.07897
O7      0.85198   0.04357   0.09163
O8      0.84992  -0.03769  -0.08892
O9      0.14932   0.46369   0.09512
O10      0.15483   0.54464  -0.08488
O11      0.50076   0.51013   0.48622
O12      0.64859   0.46339   0.39976
O13      0.65123   0.54384   0.58064
O14      0.50292  -0.00112   0.49740
O15      0.35245   0.04008   0.41035
O16      0.35427  -0.03258   0.60015
O17      0.35377   0.53824   0.59563
O18      0.35021   0.46458   0.40695
O19      0.65294  -0.04102   0.58665
O20      0.65104   0.04334   0.40919
O21      0.08359  -0.13232  -0.22840
O22      0.24797  -0.09330  -0.25315
O23     -0.08551   0.63631  -0.24020
O24     -0.24998   0.59669  -0.25622
O25     -0.08655   0.37110   0.22356
O26     -0.25143   0.41017   0.23775
O27      0.24815   0.09456   0.25395
O28      0.08820   0.14193   0.21703
O29     -0.08485   0.14017   0.22237
O30     -0.24882   0.09930   0.25016
O31      0.25206   0.40621   0.24904
O32      0.08588   0.37048   0.23352
O33      0.08636   0.63772  -0.21960
O34      0.24823   0.59592  -0.25473
O35     -0.08959  -0.13449  -0.22189
O36     -0.25371  -0.09349  -0.24434
O37      0.58837   0.36444   0.27177
O38      0.41208   0.13630   0.27647
O39      0.41172  -0.13497   0.72236
O40      0.58625   0.63639   0.71974
O41      0.41386   0.63323   0.73274
O42      0.58472  -0.13605   0.71670
O43      0.58517   0.13571   0.27158
O44      0.41569   0.36687   0.27961
O45     -0.00046   0.25604   0.22357
O46     -0.00082   0.75179  -0.23197
O47      0.49631   0.74945   0.71992
O48      0.49963   0.25076   0.28363
#
#_symmetry_space_group_name_H-M  I M M A
#_symmetry_Int_Tables_number   74
#
#   Coordination Sequence :
#
# PCOD1500481 B2O3            R =  0.0028   74
#   3
#   8 16  8
#    3   6   8  16  26  33  44  67  82  98
#    3   6  10  15  24  36  49  64  79 100
#    3   6  10  15  22  34  50  67  81  91
#
#_framework_density   12.46
#
