data_PCOD1501456
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501456 R =  0.0024
Probable space group: P -3 1 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         13.1078
_cell_length_b         13.1078
_cell_length_c          7.5415
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1122.14
_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      0.34468   0.12522   0.47870
B2      0.87257   0.23204   0.47474
B3      0.77305   0.64024   0.48883
B4      0.87728   0.65388   0.02902
B5      0.77290   0.13042   0.02432
B6      0.35846   0.23023   0.01905
B7      0.65328   0.87542   0.52260
B8      0.12618   0.77073   0.52578
B9      0.23141   0.36617   0.51527
B10      0.12130   0.35104   0.97384
B11      0.22678   0.86614   0.97934
B12      0.63147   0.76521   0.98526
B13      0.28237  -0.04727   0.67501
B14      0.05220   0.34276   0.65844
B15     -0.32191  -0.27906   0.68251
B16      0.04807  -0.29298  -0.16752
B17     -0.31730  -0.04738  -0.16661
B18      0.27302   0.32202  -0.17512
B19     -0.28287   0.04686  -0.67474
B20     -0.05050  -0.34042  -0.66292
B21      0.32785   0.28463  -0.67928
B22     -0.04942   0.29808   1.17072
B23      0.32007   0.04355   1.17361
B24     -0.27512  -0.31622   1.18389
O1      0.31598   0.06799   0.63903
O2      0.35684   0.23460   0.45721
O3      0.36991   0.07456   0.33872
O4      0.94190   0.25051   0.62105
O5      0.76718   0.12939   0.45697
O6      0.91677   0.31101   0.33736
O7      0.75085   0.67598   0.64784
O8      0.86689   0.62209   0.46975
O9      0.70432   0.62691   0.34395
O10      0.93450   0.67945  -0.13097
O11      0.91785   0.61674   0.16818
O12      0.77248   0.65226   0.04702
O13      0.76734   0.06456  -0.12035
O14      0.69573   0.07876   0.16226
O15      0.86645   0.24251   0.04209
O16      0.32080   0.25200  -0.13844
O17      0.38372   0.30530   0.15995
O18      0.35867   0.12650   0.04160
O19      0.64725   0.76883   0.54550
O20      0.63664   0.93044   0.66540
O21      0.68103   0.93106   0.36101
O22      0.23433   0.87075   0.54193
O23      0.07968   0.69324   0.66479
O24      0.06245   0.74750   0.37187
O25      0.13695   0.38372   0.52875
O26      0.29668   0.37856   0.66434
O27      0.25958   0.33423   0.35756
O28      0.07984   0.38266   0.82939
O29      0.06610   0.33340   1.13450
O30      0.22875   0.35736   0.96150
O31      0.30097   0.92001   0.83914
O32      0.24437   0.92740   1.13436
O33      0.13202   0.75451   0.96290
O34      0.61881   0.69622   0.84081
O35      0.66629   0.74314   1.14518
O36      0.62963   0.86806   0.96196
#
#_symmetry_space_group_name_H-M  P -3 1 C
#_symmetry_Int_Tables_number  163
#
#   Starting Wyckoff positions:
#
#    1    12i     0.3550   0.1267   0.4828
#    2    12i     0.3179  -0.0516   0.6826
#
#   Coordination Sequence :
#
# PCOD1501456 B2O3            R =  0.0024  163
#   1
#  24
#    3   5   8  11  13  15  15  13  12   0
#
#_framework_density   21.39
#
