data_PCOD1500731
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500731 R =  0.0030
Probable space group: C C C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         17.3612
_cell_length_b          6.8981
_cell_length_c         22.3332
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2674.59
_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      0.17431   0.69036   0.22225
B2      0.82460   0.30736   0.23885
B3      0.82604   0.69110   0.26052
B4      0.17626   0.30581   0.23705
B5      0.82584   0.29822   0.76708
B6      0.17781   0.68863   0.75693
B7      0.17525   0.30507   0.73567
B8      0.82722   0.68299   0.74815
B9      0.67449   0.19177   0.23748
B10      0.32421   0.79344   0.23539
B11      0.32596   0.18138   0.24007
B12      0.67600   0.80945   0.26031
B13      0.32777   0.80779   0.75004
B14      0.67519   0.18400   0.76465
B15      0.67656   0.80088   0.74636
B16      0.32583   0.19335   0.73988
B17      0.07963  -0.00265   0.24177
B18     -0.07831  -0.00155   0.24584
B19     -0.07682  -0.00849  -0.24471
B20      0.08041  -0.00396  -0.25031
B21      0.57908   0.50195   0.24836
B22      0.42194   0.48745   0.24898
B23      0.42332   0.50159  -0.26201
B24      0.58026   0.49037  -0.25325
O1      0.15715   0.49784   0.23045
O2      0.25044   0.74311   0.21963
O3      0.11812   0.82785   0.23013
O4      0.84097   0.49829   0.25067
O5      0.74954   0.25063   0.23072
O6      0.88118   0.16901   0.24324
O7      0.75122   0.75202   0.26666
O8      0.88322   0.82587   0.25198
O9      0.25179   0.24792   0.23581
O10      0.11922   0.16947   0.24236
O11      0.84262   0.49026   0.75770
O12      0.75038   0.24112   0.77164
O13      0.88233   0.16093   0.76014
O14      0.16067   0.49669   0.74769
O15      0.25341   0.74671   0.75838
O16      0.12106   0.82582   0.75107
O17      0.25033   0.24465   0.73090
O18      0.11830   0.16936   0.74334
O19      0.75230   0.74509   0.74442
O20      0.88534   0.81724   0.75200
O21      0.61814   0.32938   0.24435
O22      0.65921   0.00099   0.25037
O23      0.37976   0.65437   0.24239
O24      0.34126   0.98633   0.24261
O25      0.38555   0.31136   0.24497
O26      0.61934   0.67190   0.25469
O27      0.34434   1.00242   0.74922
O28      0.38499   0.67552   0.73880
O29      0.65810  -0.00808   0.75573
O30      0.61815   0.32068   0.75932
O31      0.61999   0.66227   0.74697
O32      0.38231   0.33174   0.73613
O33      0.00059  -0.00050   0.24295
O34      0.00213  -0.00577  -0.24254
O35      0.50045   0.49913   0.25427
O36      0.50125   0.49550  -0.25242
#
#_symmetry_space_group_name_H-M  C C C M
#_symmetry_Int_Tables_number   66
#
#   Coordination Sequence :
#
# PCOD1500731 B2O3            R =  0.0030   66
#   2
#  16  8
#    3   6   8  12  17  18  20  26  29   0
#    3   6  10  12  14  20  23  22  27   0
#
#_framework_density    8.97
#
