data_PCOD1500387
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500387 R =  0.0031
Probable space group: P 62
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         10.7431
_cell_length_b         10.7431
_cell_length_c         19.1459
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1913.66
_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      0.50994   0.48709   0.07454
B2      0.48826  -0.00519   0.74108
B3     -0.00976   0.49938   0.40483
B4      0.51621   0.48552  -0.06799
B5      0.50156   0.00606  -0.40159
B6      0.00818   0.50998   0.26198
B7      0.23598   0.30478   0.10861
B8     -0.32033  -0.08227  -0.22160
B9      0.06533  -0.23253   0.44259
B10     -0.23411  -0.29873   0.11413
B11      0.28663   0.05718  -0.22227
B12     -0.08188   0.23318   0.44347
B13      0.00717   0.14071   0.33171
B14     -0.13612  -0.12033   0.00040
B15      0.10834  -0.03044   0.66402
B16      0.01395  -0.11079   0.32857
B17      0.13149   0.12022  -0.00238
B18     -0.14318  -0.02548   0.66554
B19      0.23558  -0.07737   0.55141
B20      0.08592   0.32189   0.21966
B21     -0.31866  -0.23956   0.89034
B22     -0.23379   0.07111   0.55614
B23     -0.04981  -0.28695   0.21609
B24      0.30129   0.23576   0.88266
O1      0.51955   0.47750   0.00346
O2      0.37903   0.40745   0.10662
O3      0.62598   0.59053   0.11064
O4      0.49978   0.01250   0.66995
O5      0.39387   0.02265   0.77654
O6      0.58030  -0.03772   0.77563
O7     -0.00500   0.49907   0.33322
O8     -0.04964   0.37399   0.44044
O9      0.02017   0.62325   0.43930
O10      0.42238   0.36615  -0.10552
O11      0.58340   0.61758  -0.09997
O12      0.37653  -0.03991  -0.43841
O13      0.62729   0.04194  -0.43579
O14      0.05708   0.43217   0.22621
O15     -0.01684   0.60652   0.22688
O16      0.17729   0.20556   0.05595
O17      0.14948   0.30843   0.16032
O18     -0.22501  -0.05223  -0.27543
O19     -0.32556  -0.16918  -0.16793
O20      0.03639  -0.16842   0.38789
O21      0.16510  -0.14895   0.49189
O22     -0.17784  -0.20505   0.05902
O23     -0.14397  -0.30218   0.16391
O24      0.19550   0.02133  -0.27837
O25      0.29446   0.15688  -0.17505
O26     -0.05200   0.17410   0.38697
O27     -0.15399   0.14984   0.49999
O28      0.01013   0.01464   0.33230
O29      0.05689   0.22907   0.27449
O30     -0.00126  -0.00169  -0.00257
O31     -0.22070  -0.16492  -0.05819
O32     -0.02550  -0.04360   0.66528
O33      0.16039  -0.05679   0.60372
O34     -0.01524  -0.18391   0.26646
O35      0.20366   0.17106  -0.06434
O36     -0.17166   0.03169   0.60778
#
#_symmetry_space_group_name_H-M  P 62
#_symmetry_Int_Tables_number  171
#
#   Coordination Sequence :
#
# PCOD1500387 B2O3            R =  0.0031  171
#   3
#   6 12  6
#    3   6   8  16  26  34  50  70  84 109
#    3   6  10  15  24  38  51  69  88 108
#    3   6  10  15  22  35  56  70  81 106
#
#_framework_density   12.54
#
