data_PCOD1500449
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500449 R =  0.0043
Probable space group: P 63/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         16.3869
_cell_length_b         16.3869
_cell_length_c         12.5641
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2921.83
_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      0.33427   0.66767   0.00175
B2      0.66645   0.33325   0.49756
B3      0.66725   0.33416  -0.00003
B4      0.33384   0.66632   0.49964
B5      0.23581   0.47457  -0.00263
B6     -0.47240  -0.23427   0.00003
B7      0.23846  -0.23490  -0.00355
B8     -0.23194  -0.47397   0.49128
B9      0.47340   0.23495   0.50286
B10     -0.23632   0.23738   0.49757
B11     -0.23714  -0.47267  -0.00407
B12      0.47426   0.24125   0.00487
B13     -0.23793   0.23593  -0.00130
B14      0.23833   0.47334   0.49702
B15     -0.47290  -0.23849   0.50017
B16      0.23749  -0.23699   0.49700
B17      0.30579   0.39986  -0.14475
B18     -0.39145  -0.09050  -0.14408
B19      0.09387  -0.29740  -0.14678
B20     -0.30306  -0.39847   0.35195
B21      0.39779   0.09329   0.35656
B22     -0.09265   0.30319   0.35310
B23      0.39295   0.29875   0.64597
B24     -0.09269  -0.39933   0.63936
B25     -0.30211   0.09271   0.63907
B26     -0.39446  -0.29957   0.14440
B27      0.09356   0.39468   0.14317
B28      0.29901  -0.09278   0.14248
B29     -0.30111  -0.39450   0.14183
B30      0.39471   0.09435   0.14490
B31     -0.09229   0.30022   0.14060
B32      0.30642   0.39962   0.64377
B33     -0.39181  -0.09448   0.64393
B34      0.09364  -0.29586   0.64116
B35     -0.38967  -0.29726   0.35462
B36      0.09331   0.38930   0.35579
B37      0.30443  -0.09370   0.35402
B38      0.39829   0.30505  -0.14288
B39     -0.09342  -0.39087  -0.14864
B40     -0.30139   0.09662  -0.14960
O1      0.28663   0.57108  -0.00031
O2      0.28502   0.71507  -0.00053
O3      0.43093   0.71680   0.00058
O4      0.56993   0.28509   0.50149
O5      0.71457   0.28480   0.49964
O6      0.71488   0.42986   0.49976
O7      0.57073   0.28781   0.00011
O8      0.71344   0.28385  -0.00301
O9      0.71784   0.43082  -0.00023
O10      0.28452   0.56982   0.49320
O11      0.28678   0.71577   0.49465
O12      0.43044   0.71353   0.49924
O13      0.26346   0.42603  -0.06850
O14      0.16396   0.42641   0.06866
O15     -0.42486  -0.15792  -0.06585
O16     -0.42355  -0.26102   0.06662
O17      0.16257  -0.26299  -0.07001
O18      0.26416  -0.16076   0.06495
O19     -0.26381  -0.42655   0.42971
O20     -0.16077  -0.42460   0.56292
O21      0.42587   0.16095   0.43402
O22      0.42471   0.26204   0.56901
O23     -0.16292   0.26425   0.42779
O24     -0.26412   0.15963   0.56068
O25     -0.26542  -0.42492   0.06229
O26     -0.16281  -0.42471  -0.07257
O27      0.42742   0.16361   0.06897
O28      0.42464   0.26416  -0.06519
O29     -0.16166   0.26535   0.06476
O30     -0.25828   0.16630  -0.07459
O31      0.26756   0.42851   0.56630
O32      0.16270   0.42152   0.43158
O33     -0.42522  -0.16458   0.56901
O34     -0.42449  -0.26611   0.43424
O35      0.16300  -0.26538   0.56543
O36      0.26144  -0.16229   0.42999
O37      0.35199   0.35268  -0.11655
O38      0.29442   0.41244  -0.25063
O39     -0.34537   0.00371  -0.11915
O40     -0.40356  -0.11616  -0.24948
O41      0.00002  -0.34385  -0.11977
O42      0.11743  -0.28543  -0.25288
O43     -0.28908  -0.40999   0.24655
O44     -0.34782  -0.34949   0.37874
O45      0.40814   0.11785   0.25084
O46      0.35125  -0.00051   0.38332
O47     -0.11494   0.29012   0.24682
O48     -0.00003   0.34579   0.38438
O49      0.35004   0.34922   0.61779
O50      0.40723   0.28875   0.75170
O51      0.00079  -0.34776   0.61165
O52     -0.11632  -0.40614   0.74527
O53     -0.34679  -0.00140   0.61379
O54     -0.28966   0.11896   0.74420
O55     -0.34896  -0.34792   0.11784
O56     -0.40453  -0.28441   0.24989
O57      0.00097   0.34757   0.11149
O58      0.11579   0.40302   0.24951
O59      0.34549   0.00113   0.11583
O60      0.29037  -0.11729   0.24808
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Coordination Sequence :
#
# PCOD1500449 B2O3            R =  0.0043  193
#   3
#   4 12 24
#    3   6  12  18  23  39  54  68  90 111
#    3   6  10  18  26  35  53  68  85 109
#    3   5   9  17  28  38  47  64  88 109
#
#_framework_density   13.69
#
