data_PCOD1500563
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500563 R =  0.0039
Probable space group: P N N A
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         20.6827
_cell_length_b          4.7382
_cell_length_c         17.7774
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1742.18
_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      0.29888   0.00844   0.71562
B2      0.29007   0.50346   0.78202
B3      0.70894  -0.01004   0.28421
B4      0.72114   0.48637   0.21572
B5      0.25011  -0.00054   0.57771
B6      0.24843   0.48223  -0.07856
B7     -0.24985   0.00010  -0.57211
B8     -0.24596   0.48137   1.07205
B9      0.12612   0.51583  -0.02312
B10      0.37029  -0.51806  -0.02347
B11      0.36925   1.04133   0.52042
B12      0.12666  -0.02902   0.52220
B13     -0.12738  -0.53182   0.00527
B14      0.63148   0.52013   0.01791
B15      0.63078  -0.02268   0.48758
B16     -0.12899   1.02308   0.49115
B17     -0.06359  -0.03273   0.01537
B18      0.56601   0.01950   0.01407
B19      0.56524   0.47759   0.49391
B20     -0.06506   0.52073   0.49295
B21      0.06558   0.01514   0.00548
B22      0.43603  -0.01813  -0.01120
B23      0.43481   0.54129   0.51517
B24      0.06413   0.47156   0.50234
O1      0.31311   0.26110   0.74952
O2      0.25821   0.00666   0.65437
O3      0.30844  -0.23808   0.75461
O4      0.25104   0.48643   0.84426
O5      0.69864   0.24135   0.24752
O6      0.70269  -0.25802   0.24493
O7      0.74233  -0.00903   0.35108
O8      0.75499   0.47774   0.14936
O9      0.18925  -0.00388   0.54690
O10      0.30399   0.01436   0.53288
O11      0.19029   0.49465  -0.04193
O12      0.30523   0.49299  -0.03870
O13     -0.18933   0.00626  -0.54056
O14     -0.30423   0.00145  -0.52764
O15     -0.18945   0.48976   1.03197
O16     -0.30427   0.49341   1.03542
O17      0.09035   0.27698  -0.01038
O18      0.09846   0.77752  -0.01643
O19      0.40543  -0.27356  -0.01799
O20      0.40101  -0.77371  -0.01808
O21      0.40746   0.80494   0.51691
O22      0.39649   1.30520   0.51943
O23      0.09181   0.20872   0.50519
O24      0.10200  -0.29157   0.50714
O25     -0.09013  -0.29284   0.00137
O26     -0.09887  -0.79296   0.00143
O27      0.59334   0.28320   0.01543
O28      0.60441   0.78374   0.01279
O29      0.59289   0.21470   0.49144
O30      0.60300  -0.28548   0.48877
O31     -0.09274   0.78271   0.49963
O32     -0.10144   1.28225   0.50369
O33      0.00188  -0.00952   0.02632
O34      0.50025  -0.00759   0.00753
O35      0.49969   0.50825   0.50218
O36      0.00039   0.49791   0.48243
#
#_symmetry_space_group_name_H-M  P N N A
#_symmetry_Int_Tables_number   52
#
#   Coordination Sequence :
#
# PCOD1500563 B2O3            R =  0.0039   52
#   4
#   4  4  8  8
#    3   6  12  18  24  30  40  56   0   0
#    3   6  12  18  24  34  44  52   0   0
#    3   6  11  15  23  31  40  53   0   0
#    3   6  10  16  22  30  40  52   0   0
#
#_framework_density   13.78
#
