data_PCOD1502173
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502173 R =  0.0040
Probable space group: I 4 M M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         15.6634
_cell_length_b         15.6634
_cell_length_c          8.6507
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2122.40
_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      0.22399   0.00692   0.04160
B2      0.77799  -0.00403   0.04257
B3     -0.00556   0.21640   0.04124
B4     -0.00268   0.77568   0.03149
B5      0.72320   0.50078   0.53892
B6      0.27984   0.50124   0.55225
B7      0.51517   0.71635   0.54722
B8      0.50169   0.28296   0.54753
B9      0.35154  -0.00333   0.19978
B10     -0.35227   0.00012   0.19839
B11     -0.00622   0.33914   0.21465
B12     -0.00643  -0.34534   0.20185
B13      0.84316   0.50039   0.71201
B14      0.15942   0.50603   0.71586
B15      0.50715   0.83681   0.72604
B16      0.50002   0.16097   0.72664
B17     -0.13116   0.72203  -0.11299
B18      0.11719  -0.72047  -0.10259
B19     -0.72806  -0.12509  -0.10185
B20      0.72571   0.12823  -0.09846
B21     -0.13319  -0.72787  -0.10116
B22      0.12842   0.71628  -0.10568
B23     -0.71716   0.13638  -0.09342
B24      0.72524  -0.13164  -0.09616
B25      0.37753   1.22537   0.40144
B26      0.63774  -0.22579   0.40396
B27     -0.22807   0.36931   0.39962
B28      1.22010   0.62875   0.39794
B29      0.38894  -0.21997   0.40059
B30      0.62599   1.22303   0.40723
B31     -0.21495   0.62692   0.39059
B32      1.21828   0.38004   0.39990
B33      0.14102  -0.33740   0.62841
B34     -0.14507   0.34735   0.64611
B35      0.34748   0.14551   0.64696
B36     -0.34561  -0.13351   0.64154
B37      0.13508   0.35349   0.64313
B38     -0.13527  -0.34590   0.62986
B39      0.35093  -0.15316   0.65707
B40     -0.34938   0.13820   0.65284
B41      0.64213   0.15651   1.14443
B42      0.35700   0.84165   1.13997
B43      0.84048   0.63685   1.12574
B44      0.14705   0.35754   1.14796
B45      0.63501   0.84687   1.14290
B46      0.37199   0.15243   1.14361
B47      0.84073   0.35339   1.14264
B48      0.14934   0.63736   1.14209
O1      0.26425  -0.00078   0.18205
O2      0.21606  -0.06414  -0.05022
O3      0.22147   0.08605  -0.02639
O4      0.78311   0.07068  -0.03983
O5      0.78727  -0.08056  -0.03287
O6      0.73499  -0.00309   0.18084
O7     -0.00462   0.25283   0.18543
O8      0.06871   0.21442  -0.04347
O9     -0.08174   0.21084  -0.03688
O10     -0.07766   0.78179  -0.04981
O11      0.07361   0.77607  -0.04611
O12     -0.00620   0.74147   0.17771
O13      0.75651   0.49870   0.68590
O14      0.71352   0.42588   0.45832
O15      0.72458   0.57681   0.46006
O16      0.24660   0.49924   0.69922
O17      0.27731   0.57744   0.47381
O18      0.28196   0.42711   0.46734
O19      0.51365   0.75125   0.69305
O20      0.59237   0.70957   0.47299
O21      0.44244   0.71874   0.45873
O22      0.50160   0.24646   0.69174
O23      0.42689   0.28846   0.46547
O24      0.57791   0.28760   0.46937
O25      0.39537   0.07254   0.19358
O26      0.39168  -0.07923   0.16758
O27     -0.39151   0.07796   0.18040
O28     -0.39691  -0.07486   0.18419
O29      0.06869   0.38392   0.20021
O30     -0.08120   0.38258   0.19069
O31      0.07029  -0.38740   0.19348
O32     -0.07959  -0.38993   0.16800
O33      0.88608   0.42422   0.69731
O34      0.88665   0.57485   0.68395
O35      0.11260   0.43235   0.69887
O36      0.12099   0.58045   0.66891
O37      0.42685   0.87220   0.72176
O38      0.57457   0.88951   0.69157
O39      0.42545   0.11757   0.69846
O40      0.57463   0.11523   0.71957
O41     -0.17497   0.66580  -0.02112
O42     -0.14429   0.72112  -0.26964
O43      0.13160  -0.71529  -0.25876
O44      0.15749  -0.66511  -0.00390
O45     -0.72209  -0.14326  -0.25680
O46     -0.68400  -0.17391   0.00284
O47      0.67172   0.17179  -0.00209
O48      0.72190   0.14190  -0.25519
O49     -0.14077  -0.72253  -0.25871
O50     -0.17208  -0.66807  -0.00915
O51      0.16149   0.65387  -0.01205
O52      0.15370   0.72200  -0.25697
O53     -0.71888   0.15051  -0.24995
O54     -0.64897   0.16512  -0.00864
O55      0.66294  -0.16686  -0.00524
O56      0.71986  -0.13898  -0.25391
O57      0.33616   1.16844   0.49561
O58      0.36791   1.21993   0.24422
O59      0.66650  -0.15876   0.49137
O60      0.63673  -0.21967   0.24592
O61     -0.16503   0.33708   0.49297
O62     -0.22645   0.35270   0.24410
O63      1.16561   0.68039   0.47988
O64      1.21815   0.63068   0.23949
O65      0.34608  -0.16732   0.50097
O66      0.36582  -0.22204   0.24767
O67      0.65505   1.15773   0.49864
O68      0.64074   1.22128   0.25090
O69     -0.15196   0.66548   0.47562
O70     -0.22192   0.64502   0.23606
O71      1.15669   0.34314   0.49066
O72      1.21657   0.36792   0.24270
#
#_symmetry_space_group_name_H-M  I 4 M M
#_symmetry_Int_Tables_number  107
#
#   Starting Wyckoff positions:
#
#    1     8d     0.2192   0.0000   0.0526
#    2     8d     0.3525   0.0000   0.2207
#    3    16e    -0.1198   0.7221  -0.0955
#    4    16e     0.1504  -0.3555   0.6317
#
#   Coordination Sequence :
#
# PCOD1502173 B2O3            R =  0.0040  107
#   2
#  16 32
#    3   4   6  10  13  13  13  14  12   0
#    3   5   7  10  13  14  13  12  12   0
#
#_framework_density   22.62
#
