data_PCOD1502209
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502209 R =  0.0057
Probable space group: P 41 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          6.0905
_cell_length_b          6.0905
_cell_length_c         11.4845
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           426.01
_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      0.28430   0.17356   0.27356
B2      0.72783   0.79947   0.77067
B3      0.81803   0.29421   0.52040
B4      0.19431   0.71271   0.02613
B5      0.73283   0.21647   0.73393
B6      0.29642   0.77729   0.23730
B7      0.22170   0.28651   0.48613
B8      0.77885   0.70845   0.98417
B9      0.76583   0.03887   0.35741
B10     -0.75558  -0.04890   0.85870
B11     -0.02736   0.76943   0.60883
B12      0.03454  -0.76889   0.10862
B13     -0.75440   0.05215  -0.34798
B14      0.74113  -0.05076   0.14683
B15      0.04093   0.73925  -0.60242
B16     -0.02618  -0.74675  -0.10224
O1      0.31170   0.28270   0.37671
O2      0.20853   0.28767   0.17860
O3      0.29354  -0.05149   0.26991
O4      0.68870   0.69747   0.87492
O5      0.81592   0.68030   0.68058
O6      0.64096   1.00341   0.74975
O7      0.71498   0.31097   0.62609
O8      0.70490   0.21214   0.42663
O9      1.02220   0.38424   0.50465
O10      0.30646   0.68463   0.12858
O11     -0.01624   0.63602   0.01573
O12      0.30712   0.77881  -0.07136
O13      0.81463   0.33636   0.82539
O14      0.20237   0.65806   0.32579
O15      0.33856   0.20424   0.57872
O16      0.65636   0.78963   1.07520
O17      0.65753  -0.00994   0.25570
O18      0.96942  -0.05059   0.37634
O19     -0.65501  -0.01166   0.75352
O20     -0.95892   0.04143   0.87823
O21      0.03260   0.66049   0.50959
O22      0.03648   0.98231   0.62792
O23      0.00093  -0.65730   0.00643
O24     -0.05184  -0.97592   0.12092
#
#_symmetry_space_group_name_H-M  P 41 2 2
#_symmetry_Int_Tables_number   91
#
#   Starting Wyckoff positions:
#
#    1     8d     0.3218   0.2189   0.2816
#    2     8d     0.7727   0.0358   0.3575
#
#   Coordination Sequence :
#
# PCOD1502209 B2O3            R =  0.0057   91
#   1
#  16
#    3   6   7   6   6   6   6   6   6   0
#
#_framework_density   37.56
#
