data_PCOD1500009
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500009 R =  0.0045
Probable space group: P 4 C C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         13.9771
_cell_length_b         13.9771
_cell_length_c         15.4328
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3014.96
_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     -0.00108   0.49539   0.77685
B2      0.50329  -0.01036   0.78088
B3     -0.00405   0.49944   0.28076
B4      0.49706  -0.00577   0.28006
B5      0.00815   0.49772   0.60032
B6      0.49705   0.00573   0.60455
B7     -0.00259   0.49956   1.10476
B8      0.49942   0.00749   1.10402
B9      0.34072   0.08403   0.52495
B10     -0.35069  -0.07939   0.52648
B11     -0.07302   0.34142   0.52626
B12      0.08110  -0.34458   0.52181
B13      0.34683  -0.07337   1.02557
B14     -0.34279   0.08010   1.02584
B15     -0.06970  -0.34400   1.02260
B16      0.06869   0.33921   1.02905
B17      0.20811  -0.09520   1.14029
B18     -0.21544   0.08565   1.15636
B19      0.09213   0.21141   1.15458
B20     -0.09301  -0.21490   1.14822
B21      0.21209   0.09055   1.64926
B22     -0.22253  -0.09436   1.65340
B23      0.09014  -0.21546   1.64872
B24     -0.09232   0.21330   1.65137
B25      0.06361   0.33211   0.85393
B26     -0.06903  -0.34007   0.84786
B27     -0.33830   0.06772   0.85212
B28      0.33495  -0.07101   0.85169
B29      0.07579  -0.33935   1.34839
B30     -0.07110   0.33501   1.35159
B31     -0.34279  -0.08350   1.35217
B32      0.32911   0.05003   1.35191
B33      0.08588  -0.21655   1.21426
B34     -0.08655   0.20738   1.22230
B35      0.21375   0.07998   1.21657
B36     -0.21594  -0.09402   1.22277
B37      0.08429   0.20561   1.72478
B38     -0.08880  -0.21400   1.71724
B39      0.20908  -0.08755   1.72109
B40     -0.21458   0.08511   1.71904
O1      0.01430   0.49989   0.68899
O2      0.02199   0.41323   0.82074
O3     -0.04420   0.57078   0.81815
O4      0.50218   0.00648   0.69338
O5      0.42403  -0.04934   0.81947
O6      0.58242   0.01623   0.82772
O7     -0.01609   0.50260   0.19262
O8     -0.02410   0.41531   0.32270
O9      0.04347   0.57288   0.32122
O10      0.50213   0.01157   0.19262
O11      0.41159   0.00796   0.32202
O12      0.57100  -0.05333   0.31967
O13     -0.01998   0.41594   0.55825
O14      0.03422   0.57573   0.55182
O15      0.41793   0.03939   0.56211
O16      0.57202  -0.02870   0.55630
O17      0.02071   0.41545   1.06428
O18     -0.02098   0.57860   1.05471
O19      0.41677  -0.01644   1.06094
O20      0.57768   0.03313   1.05577
O21      0.26674   0.11173   0.57798
O22      0.32411   0.07546   0.43772
O23     -0.28362  -0.11035   0.58522
O24     -0.32802  -0.08027   0.43988
O25     -0.10793   0.27463   0.58345
O26     -0.07435   0.32021   0.43951
O27      0.10845  -0.27578   0.58042
O28      0.07659  -0.32050   0.43574
O29      0.27980  -0.11109   1.08118
O30      0.32221  -0.06529   0.93971
O31     -0.26896   0.09706   1.08258
O32     -0.32581   0.08741   0.93854
O33     -0.10321  -0.27592   1.07914
O34     -0.06763  -0.32386   0.93559
O35      0.10359   0.27008   1.08399
O36      0.06341   0.31937   0.94211
O37      0.16408  -0.17205   1.17864
O38      0.19795  -0.00607   1.17627
O39     -0.16547   0.16187   1.18916
O40     -0.20126  -0.00386   1.19025
O41      0.00164   0.19366   1.18535
O42      0.16822   0.16054   1.18675
O43     -0.00347  -0.19846   1.18151
O44     -0.17095  -0.17030   1.18418
O45      0.16455   0.16200   1.69229
O46      0.20449  -0.00232   1.67715
O47     -0.16829  -0.16774   1.68612
O48     -0.20466  -0.00210   1.67918
O49     -0.00248  -0.20293   1.67609
O50      0.16300  -0.16661   1.68873
O51     -0.00112   0.19893   1.68134
O52     -0.16714   0.16348   1.68708
O53      0.08904   0.25866   0.79953
O54     -0.09399  -0.26903   0.79077
O55     -0.27004   0.09232   0.79223
O56      0.26115  -0.09281   0.79642
O57      0.09500  -0.26860   1.28920
O58     -0.09486   0.26311   1.29500
O59     -0.26930  -0.10601   1.29667
O60      0.26164   0.08215   1.29415
#
#_symmetry_space_group_name_H-M  P 4 C C
#_symmetry_Int_Tables_number  103
#
#   Coordination Sequence :
#
# PCOD1500009 B2O3            R =  0.0045  103
#   3
#   8 16 16
#    3   6   9  14  25  36  49  62  73  90
#    3   6  10  16  24  36  48  59  75 100
#    3   6  11  18  25  32  43  60  83 107
#
#_framework_density   13.27
#
