data_PCOD1500664
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500664 R =  0.0036
Probable space group: A B M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         17.4813
_cell_length_b         14.0611
_cell_length_c          8.9471
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2199.27
_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      0.57550   0.24789   0.96675
B2      0.41269   0.74988   0.97711
B3      0.58064   0.74721   0.46926
B4      0.41931   0.24533   0.49255
B5      0.42127   0.24882   1.01720
B6     -0.43347  -0.24931   1.02136
B7      0.42636  -0.25159   1.52262
B8     -0.42780   0.24255   1.52966
B9      0.37532   0.92642   0.88802
B10     -0.38250  -0.92839   0.88686
B11      0.37416  -0.42818   0.89286
B12     -0.38535   1.42575   0.88426
B13      0.38123   1.42227   1.39729
B14     -0.38263  -0.43133   1.38601
B15      0.37830  -0.92810   1.38793
B16     -0.37430   0.92199   1.38455
B17     -0.38150  -0.07409   1.08417
B18      0.37345   0.07404   1.08609
B19     -0.38597   0.57304   1.08459
B20      0.37715   0.42498   1.09427
B21     -0.38041   0.41991   1.58282
B22      0.37918   0.57103   1.59334
B23     -0.37679   0.06685   1.58636
B24      0.37817  -0.07498   1.58684
O1      0.49945   0.24455   1.00462
O2      0.61246   0.16499   0.93041
O3      0.60882   0.33424   0.93678
O4      0.37838   0.83424   0.93834
O5      0.37971   0.66497   0.93720
O6      0.48806   0.75099   1.02024
O7      0.50432   0.75088   0.50527
O8      0.61813   0.82875   0.42800
O9      0.61289   0.66010   0.43934
O10      0.38897   0.33131   0.45046
O11      0.38649   0.16332   0.43945
O12      0.49390   0.24243   0.54067
O13      0.38083   0.16630   1.03803
O14      0.38598   0.33493   1.03758
O15     -0.39420  -0.16536   1.03599
O16     -0.39587  -0.33436   1.03947
O17      0.38736  -0.16770   1.54155
O18      0.39031  -0.33685   1.54750
O19     -0.38874   0.32720   1.53770
O20     -0.38829   0.15825   1.53673
O21      0.38184   1.00072   0.98658
O22      0.37575   0.94439   0.73724
O23     -0.39491  -0.99964   0.98882
O24     -0.37751  -0.94992   0.73759
O25      0.37603  -0.49905   0.99806
O26      0.37508  -0.44951   0.74322
O27     -0.38895   1.50124   0.98105
O28     -0.38182   1.44074   0.73286
O29      0.37824   1.43830   1.24610
O30      0.38723   1.49816   1.49271
O31     -0.38463  -0.44713   1.23472
O32     -0.38728  -0.50713   1.48189
O33      0.37610  -0.94457   1.23676
O34      0.38592  -1.00256   1.48565
O35     -0.37610   0.94350   1.23482
O36     -0.38463   0.99285   1.48793
#
#_symmetry_space_group_name_H-M  A B M 2
#_symmetry_Int_Tables_number   39
#
#   Coordination Sequence :
#
# PCOD1500664 B2O3            R =  0.0036   39
#   2
#   8 16
#    3   6  11  18  23  28  33  40  45  48
#    3   6  11  19  25  29  34  39  44  49
#
#_framework_density   10.91
#
