data_PCOD1500304
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500304 R =  0.0050
Probable space group: P 4/M B M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         12.3499
_cell_length_b         12.3499
_cell_length_c         19.2578
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2937.20
_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      0.41863   0.92412  -0.00347
B2      0.57487   0.08181  -0.00188
B3      0.07913   0.42582   0.00032
B4      0.92037   0.57925   0.00174
B5      0.32327   0.82757  -0.11334
B6     -0.32270   0.18012  -0.10746
B7      0.17966   0.32309  -0.10575
B8      0.82083  -0.31875  -0.10554
B9      0.17603   0.32336   0.10718
B10      0.82246  -0.32241   0.11026
B11      0.31889   0.82312   0.10452
B12     -0.32265   0.18111   0.10527
B13      0.62429  -0.41249   0.12015
B14     -0.62890   0.41690   0.12017
B15      0.41430   0.62812   0.12376
B16     -0.41873  -0.62406   0.11698
B17     -0.12627   0.08453  -0.11274
B18      1.12749   0.91975  -0.13662
B19      0.08228   1.12896  -0.11437
B20      0.91907  -0.12597  -0.12907
B21     -0.62681   0.41946  -0.12639
B22      0.62514  -0.41269  -0.12113
B23     -0.41621  -0.62419  -0.12476
B24      0.41522   0.63091  -0.13200
B25      1.12579   0.91758   0.12964
B26     -0.13049   0.08309   0.11429
B27      0.91476  -0.12565   0.12711
B28      0.08027   1.12707   0.11964
O1      0.38153   0.88794  -0.06653
O2      0.37524   0.88295   0.05658
O3      0.49686   1.00287  -0.00031
O4      0.61274   0.11930  -0.06439
O5      0.61845   0.12088   0.05869
O6      0.11992   0.38499  -0.06063
O7      0.11692   0.38666   0.06241
O8     -0.00817   0.49443  -0.00050
O9      0.88002   0.62168  -0.05880
O10      0.88252   0.61783   0.06405
O11      0.35362   0.72281  -0.12683
O12      0.22203   0.86173  -0.13284
O13     -0.21964   0.14371  -0.12083
O14     -0.35376   0.28400  -0.12322
O15      0.28071   0.35798  -0.12544
O16      0.14469   0.22035  -0.12118
O17      0.85707  -0.21784  -0.12452
O18      0.71796  -0.35166  -0.12220
O19      0.27857   0.35582   0.12494
O20      0.14070   0.22009   0.12076
O21      0.71793  -0.35329   0.12422
O22      0.85489  -0.21911   0.12628
O23      0.35154   0.71944   0.11924
O24      0.21804   0.85658   0.12524
O25     -0.22104   0.14595   0.12364
O26     -0.35530   0.28488   0.11976
O27      0.62848  -0.52347   0.11728
O28      0.52509  -0.36268   0.12205
O29     -0.63357   0.52783   0.12172
O30     -0.52955   0.36703   0.11829
O31     -0.12773  -0.02582  -0.12174
O32     -0.02835   0.13730  -0.11036
O33      1.12873   1.02906  -0.12355
O34      1.02977   0.86666  -0.13497
O35     -0.63267   0.53045  -0.12987
O36     -0.52722   0.36998  -0.12520
O37      0.63149  -0.52374  -0.12232
O38      0.52606  -0.36308  -0.12675
O39      1.13101   1.02833   0.12446
O40      1.02585   0.86887   0.12843
O41     -0.13612  -0.02711   0.12296
O42     -0.03038   0.13151   0.11419
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Coordination Sequence :
#
# PCOD1500304 B2O3            R =  0.0050  127
#   3
#   4  8 16
#    3   6  12  20  20  26  38  37  38   0
#    3   6  10  18  24  27  35  40  46   0
#    3   5   9  17  25  30  35  40  46   0
#
#_framework_density    9.53
#
