data_PCOD1500614
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500614 R =  0.0030
Probable space group: C C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          9.8776
_cell_length_b         20.3889
_cell_length_c          8.7851
_cell_angle_alpha     90.000
_cell_angle_beta      91.422
_cell_angle_gamma     90.000
_cell_volume          1768.72
_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      0.58736   0.17481   0.20610
B2      0.59259   0.83087   0.70731
B3      1.08826   0.67587   0.19915
B4      1.08436   0.32086   0.69470
B5      0.21943   0.27747   0.44780
B6      0.22480  -0.28198   0.95579
B7      0.72652   0.78358   0.46397
B8      0.71282   0.22597   0.95963
B9      1.13111   0.55079   0.29447
B10      1.13017  -0.55391   0.79370
B11      1.64470   1.05005   0.30017
B12      1.61767  -0.04353   0.79973
B13      1.15130  -0.55314   1.10180
B14      1.10563   0.55135   1.60114
B15      1.62270  -0.05526   1.10885
B16      1.65703   1.05787   1.60573
B17      0.11610   0.31862   0.17651
B18      0.11045  -0.32019   0.68606
B19      0.61113   0.81585   0.19162
B20      0.62279   0.18688   0.67952
B21      0.98575   0.73669   0.44390
B22      0.97571  -0.73511   0.93845
B23      1.48483   1.24097   0.44258
B24      1.48410  -0.23452   0.94614
O1      0.66139   0.20132   0.09133
O2      0.60531   0.10985   0.24307
O3      0.52313   0.21562   0.30538
O4      0.67142   0.80272   0.59878
O5      0.59522   0.89777   0.72655
O6      0.53368   0.79232   0.81537
O7      1.10002   0.61002   0.22836
O8      1.02686   0.71468   0.30481
O9      1.17086   0.70440   0.09453
O10      1.15090   0.29125   0.57787
O11      1.12021   0.38334   0.73795
O12      1.01536   0.28246   0.79531
O13      0.15758   0.28764   0.30815
O14      0.35589   0.26500   0.45597
O15      0.15206  -0.29500   0.82412
O16      0.35410  -0.25811   0.94704
O17      0.65397   0.79058   0.32944
O18      0.85804   0.76204   0.45915
O19      0.65042   0.21111   0.82266
O20      0.84193   0.25079   0.96138
O21      1.11355   0.54160   0.44718
O22      1.15794   0.49857   0.20153
O23      1.14453  -0.54306   0.94741
O24      1.11105  -0.50166   0.69710
O25      1.65497   1.04089   0.45463
O26      1.64502   0.99598   0.20739
O27      1.63072  -0.04330   0.95559
O28      1.65253   0.01057   0.71653
O29      1.14078  -0.61571   1.15772
O30      1.11694   0.61351   1.66010
O31      1.62621  -0.11844   1.16265
O32      1.65193   1.12281   1.64579
O33      0.05617   0.28283   0.06112
O34      0.05947  -0.28009   0.57288
O35      0.55150   0.77642   0.08261
O36      0.55906   0.22544   0.57172
#
#_symmetry_space_group_name_H-M  C C
#_symmetry_Int_Tables_number    9
#
#   Coordination Sequence :
#
# PCOD1500614 B2O3            R =  0.0030    9
#   4
#   8  4  8  4
#    3   6  10  18  25  36  55  69  88 106
#    3   6  12  16  28  38  46  74  92 108
#    3   6  10  14  23  37  49  73  87  94
#    3   6  10  20  26  34  52  72  90 106
#
#_framework_density   13.57
#
