data_PCOD1501646
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501646 R =  0.0046
Probable space group: P 63 C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         16.3701
_cell_length_b         16.3701
_cell_length_c          7.1679
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1663.50
_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      0.34159   0.67460   0.32474
B2      0.66189   0.33057   0.79901
B3      0.32656   0.66251   0.80764
B4      0.66781   0.33256   0.31257
B5      0.38076   0.83197   0.20502
B6     -0.82035  -0.44197   0.19431
B7      0.45726  -0.37327   0.23550
B8     -0.37106  -0.83321   0.72575
B9      0.82572   0.45659   0.72170
B10     -0.46822   0.36586   0.73086
B11     -0.83808  -0.37219   0.73529
B12      0.45457   0.83135   0.72477
B13      0.37266  -0.45637   0.73187
B14      0.83749   0.37721   0.24364
B15     -0.45634  -0.83247   0.23578
B16     -0.37125   0.45941   0.23707
B17     -0.52978  -0.84341   0.67494
B18      0.84035   0.30753   0.68982
B19     -0.31799   0.52544   0.68845
B20      0.53813   0.84006   1.16845
B21     -0.85337  -0.30266   1.16972
B22      0.31266  -0.53274   1.16766
B23      0.84713   0.53516   1.17886
B24     -0.30844  -0.84685   1.20040
B25     -0.52976   0.31303   1.17161
B26     -0.84637  -0.52717   0.66282
B27      0.30733   0.84354   0.66475
B28      0.53095  -0.30926   0.67697
B29     -0.82963  -0.56945   0.98979
B30      0.57925  -0.26969   1.01622
B31      0.26041   0.83974   1.00049
B32      0.83103   0.57553   1.51076
B33     -0.57745   0.25856   1.50544
B34     -0.25674  -0.84437   1.52768
B35      0.57494   0.84118   1.51499
B36      0.26609  -0.56394   1.50717
B37     -0.84029  -0.26022   1.50826
B38     -0.57032  -0.83398   1.00610
B39     -0.26033   0.57293   1.01570
B40      0.83751   0.26168   1.02715
O1      0.33718   0.75621   0.32377
O2      0.42746   0.67899   0.33404
O3      0.26111   0.58960   0.29573
O4      0.73768   0.42064   0.79926
O5      0.57183   0.31609   0.80196
O6      0.67740   0.25563   0.80123
O7      0.41339   0.74242   0.79916
O8      0.32277   0.57716   0.82768
O9      0.24644   0.66850   0.82817
O10      0.75067   0.33110   0.32847
O11      0.67133   0.41768   0.33178
O12      0.58325   0.25039   0.33430
O13      0.46210   0.84879   0.11664
O14      0.32983   0.87052   0.13346
O15     -0.84388  -0.37865   0.12393
O16     -0.86254  -0.53100   0.11907
O17      0.39103  -0.44732   0.13131
O18      0.54772  -0.32977   0.16667
O19     -0.45837  -0.86310   0.64964
O20     -0.32242  -0.87708   0.66868
O21      0.85254   0.39519   0.65350
O22      0.86901   0.54612   0.64794
O23     -0.40915   0.45447   0.66105
O24     -0.55753   0.31718   0.65651
O25     -0.87542  -0.46192   0.66552
O26     -0.87104  -0.31621   0.66437
O27      0.39816   0.86179   0.64538
O28      0.54609   0.87434   0.66204
O29      0.45074  -0.39217   0.63372
O30      0.32248  -0.54648   0.66166
O31      0.87147   0.46646   0.17353
O32      0.87391   0.32402   0.17321
O33     -0.40059  -0.86861   0.17993
O34     -0.54368  -0.86768   0.15570
O35     -0.45592   0.40330   0.15042
O36     -0.31602   0.54993   0.17230
O37     -0.58346  -0.87531   0.83394
O38     -0.56322  -0.81694   0.52453
O39      0.87465   0.29209   0.85251
O40      0.81931   0.24517   0.54499
O41     -0.29661   0.57922   0.84731
O42     -0.25840   0.56070   0.53797
O43      0.58004   0.87473   1.33767
O44      0.58286   0.81564   1.03650
O45     -0.88549  -0.29563   1.34190
O46     -0.82899  -0.23170   1.04180
O47      0.29919  -0.57495   1.33871
O48      0.24717  -0.57873   1.03020
O49      0.86769   0.59134   1.33378
O50      0.81442   0.55687   1.02087
O51     -0.28428  -0.88139   1.35197
O52     -0.25032  -0.81637   1.04731
O53     -0.58339   0.28932   1.33068
O54     -0.56184   0.25355   1.02081
O55     -0.86544  -0.58678   0.81207
O56     -0.79899  -0.53425   0.51137
O57      0.28272   0.87382   0.82208
O58      0.24902   0.81703   0.51222
O59      0.57708  -0.30367   0.84038
O60      0.57499  -0.24191   0.54192
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Starting Wyckoff positions:
#
#    1     4b     0.3333   0.6667   0.3040
#    2    12d     0.3712   0.8372   0.2593
#    3    12d    -0.5408  -0.8530   0.6736
#    4    12d    -0.8314  -0.5345   0.9870
#
#   Coordination Sequence :
#
# PCOD1501646 B2O3            R =  0.0046  185
#   3
#   4 12 24
#    3   6   6  12   8  12   8  12   8   0
#    3   6   8  12   8  12  10  12   8   0
#    3   6  10  12  12  12  10  10  10   0
#
#_framework_density   24.05
#
