data_PCOD1501156
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501156 R =  0.0059
Probable space group: I -4 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         13.5192
_cell_length_b         13.5192
_cell_length_c         10.0059
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1828.78
_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      0.55521   0.56531   0.68375
B2      0.43499   0.43306   0.66745
B3      0.56740   0.43378   0.33798
B4      0.44251   0.56376   0.35009
B5      0.05658   0.06516   0.16027
B6      0.93319   0.92967   0.17297
B7      0.06883   0.92836   0.80054
B8      0.94199   0.06850   0.82045
B9      0.51819   0.74066   0.67392
B10     -0.52289  -0.74336   0.67219
B11      0.74435  -0.51097  -0.65988
B12     -0.74227   0.52322  -0.64627
B13     -0.51961   0.74315  -0.65926
B14      0.52278  -0.74570  -0.66585
B15     -0.74866  -0.52605   0.65865
B16      0.73645   0.52789   0.67260
B17      1.02153   1.24863   1.14309
B18     -0.02277  -0.25824   1.15023
B19      1.25288  -0.02350  -0.16426
B20     -0.23978   1.02857  -0.15656
B21     -0.01798   1.25340  -0.17018
B22      1.02906  -0.24909  -0.17274
B23     -0.23876  -0.02363   1.17903
B24      1.23758   1.02904   1.15991
B25     -0.13353   1.26535   0.01393
B26      0.13149  -1.27479   0.02942
B27      1.25996   0.13271  -0.04295
B28     -1.24996  -0.13266  -0.02629
B29      0.13339   1.27851  -0.04494
B30     -0.13259  -1.27204  -0.04705
B31     -1.26698   0.12763   0.04106
B32      1.25796  -0.12665   0.03536
B33      0.36780   1.75815   0.52937
B34      0.62149  -0.75319   0.53253
B35      1.76679   0.64107   0.46842
B36     -0.77477   0.35971   0.47278
B37      0.63211   1.76658   0.48054
B38      0.36584  -0.75748   0.46879
B39     -0.77527   0.63382   0.53643
B40      1.74562   0.38181   0.53788
O1      0.49884   0.50025   0.61117
O2      0.51278   0.64953   0.73458
O3      0.64544   0.53582   0.73263
O4      0.47410   0.35006   0.72622
O5      0.34464   0.46584   0.71136
O6      0.49797   0.48900   0.40513
O7      0.65006   0.48134   0.29050
O8      0.53995   0.34592   0.27989
O9      0.35022   0.54001   0.30263
O10      0.48863   0.64638   0.29995
O11     -0.00771  -0.00322   0.10777
O12      0.02200   0.15606   0.19906
O13      0.14429   0.03342   0.21418
O14      0.96706   0.83610   0.19870
O15      0.85112   0.96279   0.24048
O16     -0.01022   0.98137   0.84777
O17      0.15900   0.97311   0.78393
O18      0.05679   0.83310   0.75613
O19      0.84397   0.06634   0.78470
O20      0.99486   0.15424   0.80542
O21      0.43198   0.78322   0.62997
O22      0.60503   0.76809   0.61260
O23     -0.43260  -0.78447   0.64126
O24     -0.60192  -0.77429   0.59660
O25      0.78486  -0.41897  -0.63939
O26      0.78124  -0.58745  -0.58418
O27     -0.77519   0.42839  -0.62832
O28     -0.79247   0.60176  -0.59178
O29     -0.60684   0.77337  -0.60182
O30     -0.43463   0.78996  -0.61762
O31      0.59624  -0.78933  -0.59132
O32      0.42693  -0.77246  -0.63874
O33     -0.79111  -0.60782   0.60077
O34     -0.78750  -0.43351   0.63784
O35      0.77126   0.60443   0.59598
O36      0.77335   0.43464   0.64912
O37      0.93187   1.29118   1.11309
O38      1.10637   1.28570   1.08707
O39      0.07077  -0.29610   1.13540
O40     -0.09680  -0.30022   1.07559
O41      1.29226   0.06837  -0.13968
O42      1.28813  -0.10199  -0.09152
O43     -0.24747   0.92868  -0.13545
O44     -0.29714   1.09010  -0.07965
O45     -0.10699   1.28229  -0.11640
O46      0.06534   1.30731  -0.13943
O47      1.09914  -0.29688  -0.09731
O48      0.93031  -0.26726  -0.15392
O49     -0.27382  -0.09797   1.09828
O50     -0.27120   0.07107   1.15468
O51      1.27241   1.10884   1.08920
O52      1.27731   0.93666   1.13922
O53     -0.21992   1.21744   0.04459
O54      0.21201  -1.21608   0.05301
O55      1.20889   0.21593  -0.08009
O56     -1.22501  -0.22983  -0.04778
O57      0.27688   1.71902   0.55902
O58      0.65134  -0.65599   0.53766
O59      1.72388   0.73156   0.44630
O60     -0.73106   0.26962   0.45019
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Starting Wyckoff positions:
#
#    1     8i     0.5695   0.5695   0.6511
#    2    16j     0.5244   0.7481   0.6782
#    3    16j    -0.1234   1.2450   0.0396
#
#   Coordination Sequence :
#
# PCOD1501156 B2O3            R =  0.0059  121
#   3
#   8 16 16
#    3   6   6   4   0   0   0   0   0   0
#    3   5   6   4   1   0   0   0   0   0
#    3   5   5   5   1   0   0   0   0   0
#
#_framework_density   21.87
#
