data_PCOD1501965
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501965 R =  0.0056
Probable space group: P B A M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         20.2040
_cell_length_b          4.6841
_cell_length_c         12.3582
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1169.55
_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      0.00959   0.49176   0.61210
B2      0.49994   0.02028   0.40509
B3      0.00162   0.52662   0.40198
B4      0.50364   0.01926   0.61566
B5      0.10833   0.74549   0.67855
B6     -0.09002  -0.76632   0.66725
B7      0.40596   1.26054  -0.68377
B8      0.58984  -0.27133  -0.67646
B9     -0.09205  -0.75602  -0.66618
B10      0.09165   0.78220  -0.68506
B11      0.60236  -0.24170   0.67881
B12      0.40583   1.26927   0.68364
B13     -0.11313  -0.26913   0.71500
B14      0.12798   0.26400   0.72835
B15      0.61848   0.22025  -0.73618
B16      0.37908   0.76286  -0.73763
B17      0.12264   0.27884  -0.73452
B18     -0.12032  -0.26660  -0.71719
B19      0.37850   0.78005   0.73135
B20      0.62493   0.24887   0.72854
B21      0.52859   0.23745  -0.86986
B22     -0.52687  -0.25522  -0.86806
B23     -0.02203   0.75177   0.85913
B24      1.02625   0.26147   0.85881
B25     -0.52555  -0.23674   0.86311
B26      0.52703   0.25105   0.86082
B27      1.02911   0.25089  -0.86045
B28     -0.02725   0.74448  -0.85211
O1     -0.01018   0.56874   0.50998
O2      0.04161   0.69180   0.67442
O3     -0.02278   0.27120   0.66266
O4      0.51830   0.07834   0.50962
O5      0.52590  -0.21622   0.35509
O6      0.47141   0.23141   0.34359
O7      0.02593   0.74601   0.33996
O8     -0.02595   0.29449   0.35143
O9      0.53553  -0.20280   0.66599
O10      0.47276   0.22369   0.67716
O11      0.15073   0.51733   0.68654
O12      0.13206   1.01803   0.66830
O13     -0.13037  -0.53155   0.67443
O14     -0.11676  -1.03149   0.65055
O15      0.36642   1.02339  -0.69123
O16      0.37615   1.52250  -0.67436
O17      0.63161  -0.04424  -0.69306
O18      0.61447  -0.54400  -0.67087
O19     -0.13416  -0.52641  -0.67103
O20     -0.11729  -1.02591  -0.65413
O21      0.13141   0.54509  -0.69060
O22      0.12008   1.04484  -0.66786
O23      0.64317  -0.00802   0.68442
O24      0.62923  -0.50835   0.66673
O25      0.36420   1.03756   0.68318
O26      0.38053   1.53815   0.66881
O27     -0.08445  -0.25292   0.81531
O28      0.08988   0.26722   0.81997
O29      0.59391   0.23557  -0.83956
O30      0.40763   0.75036  -0.83817
O31      0.09537   0.25530  -0.83586
O32     -0.09199  -0.26096  -0.81806
O33      0.40964   0.78026   0.83008
O34      0.59138   0.25506   0.82481
O35      0.50084  -0.00974  -0.90854
O36      0.50008   0.49018  -0.90053
O37      0.00200   0.50608   0.90529
O38      0.00242   1.00620   0.89714
O39     -0.49613   0.00230   0.90603
O40     -0.50124  -0.49794   0.89402
O41      0.99929   0.49836  -0.89422
O42      0.99930  -0.00232  -0.88714
#
#_symmetry_space_group_name_H-M  P B A M
#_symmetry_Int_Tables_number   55
#
#   Starting Wyckoff positions:
#
#    1     4e     0.0000   0.5000   0.5957
#    2     8i     0.0912   0.7708   0.7059
#    3     8i    -0.1285  -0.2931   0.7208
#    4     8i     0.5277   0.2459  -0.8744
#
#   Coordination Sequence :
#
# PCOD1501965 B2O3            R =  0.0056   55
#   4
#   4  8  8  8
#    3   6  12  16  14  14   0   0   0   0
#    3   6  11  13  16  14   0   0   0   0
#    3   6  10  12  14  18   0   0   0   0
#    3   6   9   9  12  16   0   0   0   0
#
#_framework_density   23.94
#
