data_PCOD1500308
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500308 R =  0.0026
Probable space group: P 4/N C C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         22.6497
_cell_length_b         22.6497
_cell_length_c          4.7310
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2427.08
_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      0.46846   0.50961   0.25380
B2      0.02475   0.98074   0.25483
B3      0.97707   0.47826   0.24810
B4      0.51703   0.02557   0.26061
B5      0.50360   0.46371   0.75055
B6      0.98211   0.02282   0.75575
B7      0.02368   0.51804   0.74812
B8      0.47862   0.97935   0.76364
B9      0.39687  -0.39348   0.27069
B10      0.10706   0.89315   0.26966
B11      0.89067   0.39393   0.24456
B12     -0.39375   0.10725   0.24643
B13     -0.39800   0.39767  -0.23529
B14      0.89330   0.10474  -0.25437
B15      0.10553  -0.39324  -0.25746
B16      0.39616   0.89113  -0.20666
B17      0.90492   0.27926   0.37566
B18     -0.42015   0.22184   0.36755
B19      0.22227   0.91382   0.38138
B20      0.27963  -0.38799   0.37097
B21     -0.92294   0.78091   0.13241
B22      1.42136  -0.28021   0.12827
B23      0.77415   1.39089   0.12424
B24     -0.27992  -0.92111   0.11923
B25     -0.92313  -0.27932  -0.36810
B26      1.41623   0.77845  -0.37196
B27      0.77992  -0.92418  -0.38102
B28     -0.28317   1.39463  -0.37555
B29      0.89943   0.22126   0.87589
B30     -0.41966   0.28182   0.86894
B31      0.22163  -0.38515   0.87055
B32      0.28190   0.92109   0.88298
O1      0.47532   0.48258   0.51112
O2      0.43206   0.55788   0.23342
O3      0.48231   0.47931   0.01146
O4      0.06957   0.94025   0.24097
O5      0.00850   1.00332   0.51212
O6      0.00613   1.00812   0.01204
O7      0.93012   0.43993   0.24443
O8      0.99928   0.49908   0.49878
O9      1.00207   0.49666  -0.00105
O10      0.56280   0.06510   0.26174
O11      0.49811   0.00043   0.50836
O12      0.49233   0.00883   0.00814
O13      0.55925   0.43997   0.72881
O14      0.93981   0.06600   0.74210
O15      0.06827   0.55900   0.74882
O16      0.43552   0.93685   0.76959
O17      0.33848  -0.40081   0.33932
O18      0.41545  -0.33996   0.16799
O19      0.16294   0.90177   0.37431
O20      0.09197   0.83939   0.15744
O21      0.90767   0.33945   0.34116
O22      0.83316   0.40239   0.16209
O23     -0.40487   0.16342   0.34067
O24     -0.33870   0.09230   0.14908
O25     -0.34197   0.40690  -0.33724
O26     -0.41410   0.34194  -0.15230
O27      0.83912   0.08746  -0.35411
O28      0.90151   0.16119  -0.15748
O29      0.08482  -0.33923  -0.34367
O30      0.16280  -0.39830  -0.16462
O31      0.40898   0.83805  -0.33248
O32      0.33957   0.90234  -0.11776
O33      0.89631   0.25687   0.64182
O34      0.89488   0.24466   0.14219
O35     -0.42057   0.24769   0.62974
O36     -0.42579   0.25605   0.12972
O37      0.25049   0.92087   0.63516
O38      0.25207   0.92499   0.13461
O39      0.25704  -0.37955   0.63706
O40      0.24490  -0.37969   0.13668
O41     -0.92428   0.75517  -0.12990
O42     -0.92681   0.74626   0.36964
O43      1.42241  -0.25753  -0.14047
O44      1.42180  -0.24369   0.35982
O45      0.75188   1.38493  -0.14367
O46      0.73831   1.38531   0.35654
O47     -0.25522  -0.92447  -0.14470
O48     -0.24523  -0.92656   0.35550
#
#_symmetry_space_group_name_H-M  P 4/N C C
#_symmetry_Int_Tables_number  130
#
#   Coordination Sequence :
#
# PCOD1500308 B2O3            R =  0.0026  130
#   3
#   8  8 16
#    3   6  12  18  26  40  49  59   0   0
#    3   6  12  20  30  35  51  66   0   0
#    3   6  12  18  26  37  45  60   0   0
#
#_framework_density   13.18
#
