data_PCOD1500283
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500283 R =  0.0048
Probable space group: P -4 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    7
_cell_length_a         10.6837
_cell_length_b         10.6837
_cell_length_c          9.9130
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1131.48
_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     -0.00077  -0.01255   0.35942
B2      0.00835  -0.00081   0.63290
B3     -0.17944  -0.00810   0.16685
B4      0.18226  -0.00200   0.18059
B5      0.00768   0.16455  -0.16717
B6      0.00478  -0.17410  -0.17832
B7     -0.18895  -0.20354  -0.00570
B8      0.19779   0.19331   0.01014
B9     -0.19651   0.18771  -0.00458
B10      0.20309  -0.18520  -0.00601
B11     -0.37517  -0.37920  -0.01768
B12      0.37658   0.37723   0.00269
B13     -0.37485   0.37190  -0.00608
B14      0.37685  -0.37381  -0.01040
O1     -0.00973   0.00454   0.49628
O2     -0.10625  -0.00472   0.28067
O3      0.11457  -0.00710   0.29839
O4      0.00753   0.10674   0.70896
O5      0.00474  -0.11369   0.69925
O6     -0.19163  -0.11935   0.09876
O7     -0.20037   0.10149   0.09792
O8      0.19595   0.11146   0.11679
O9      0.19367  -0.10925   0.10511
O10      0.11776   0.17634  -0.09652
O11     -0.10343   0.18097  -0.09971
O12     -0.10640  -0.18660  -0.11011
O13      0.11413  -0.17875  -0.10550
O14     -0.28273  -0.29029  -0.01779
O15      0.28428   0.28816   0.00681
O16     -0.28479   0.28065  -0.01144
O17      0.28717  -0.28232  -0.00578
O18     -0.49844  -0.34310  -0.01595
O19     -0.34333  -0.50360  -0.01256
O20      0.50019   0.34190  -0.00027
O21      0.34546   0.50186  -0.00044
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Coordination Sequence :
#
# PCOD1500283 B2O3            R =  0.0048  115
#   4
#   2  4  4  4
#    3   6  10  15  22  31  46  66  83  94
#    3   6   9  13  21  33  47  61  74  91
#    3   6   9  14  23  34  49  64  75  90
#    3   5   9  16  23  31  47  66  79  91
#
#_framework_density   12.37
#
