data_PCOD1501458
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501458 R =  0.0060
Probable space group: P -3 M 1
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         10.1385
_cell_length_b         10.1385
_cell_length_c         15.4912
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1379.00
_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     -0.00565  -0.00361   0.62507
B2     -0.00383   0.00262   0.36686
B3      0.14368  -0.14990   0.64022
B4      0.13984   0.28845   0.62528
B5     -0.29249  -0.14555   0.64041
B6     -0.15502   0.13735  -0.64597
B7      0.28378   0.15207  -0.64054
B8     -0.13356  -0.28263  -0.64100
B9     -0.35367  -0.29099  -0.71632
B10      0.29877  -0.06238  -0.71916
B11      0.05586   0.35313  -0.71214
B12     -0.30895  -0.36870   0.71366
B13     -0.05883   0.30349   0.71714
B14      0.36224   0.05238   0.71019
B15      0.35270   0.30204   0.70494
B16     -0.30963   0.06199   0.72007
B17     -0.05604  -0.36786   0.71041
B18      0.31292   0.37057  -0.71889
B19      0.06578  -0.31761  -0.71647
B20     -0.36812  -0.04883  -0.71645
B21     -0.24940   0.00290  -0.86723
B22      0.00933  -0.25342  -0.85856
B23      0.22481   0.22743  -0.85672
B24      0.00368  -0.24462   0.85764
B25     -0.25805  -0.00343   0.86331
B26      0.23452   0.23179   0.85133
B27      0.25256  -0.00553   0.85974
B28     -0.00407   0.24571   0.86355
B29     -0.24505  -0.24773   0.85716
B30     -0.01023   0.24761  -0.86669
B31      0.25347  -0.00948  -0.86763
B32     -0.24249  -0.23643  -0.85967
O1      0.06693  -0.07411   0.66007
O2      0.07634   0.14251   0.59426
O3     -0.15479  -0.08665   0.59932
O4     -0.09468   0.04885   0.32758
O5      0.14164   0.10596   0.39212
O6     -0.06732  -0.14306   0.39842
O7      0.29807  -0.07048   0.65493
O8      0.06607  -0.30455   0.65493
O9      0.05086   0.34519   0.65502
O10      0.29147   0.35944   0.64711
O11     -0.36592  -0.29653   0.66358
O12     -0.35084  -0.05353   0.66140
O13     -0.05976   0.29220  -0.65222
O14     -0.30712   0.07782  -0.66410
O15      0.32986   0.04942  -0.65955
O16      0.36977   0.30090  -0.66679
O17     -0.28282  -0.34948  -0.66678
O18     -0.05032  -0.35200  -0.65914
O19     -0.37923  -0.17997  -0.68368
O20     -0.36293  -0.31505  -0.80399
O21      0.21236  -0.21166  -0.69428
O22      0.33904  -0.02472  -0.80392
O23      0.20199   0.39726  -0.68723
O24      0.01828   0.34305  -0.79782
O25     -0.19327  -0.38822   0.68225
O26     -0.32689  -0.36646   0.80147
O27     -0.20898   0.20910   0.69612
O28     -0.02093   0.33451   0.80278
O29      0.38108   0.18839   0.68084
O30      0.35868   0.02305   0.79683
O31      0.34088   0.32282   0.79156
O32     -0.34330   0.02570   0.80571
O33     -0.02761  -0.35585   0.79760
O34      0.31809   0.35104  -0.80640
O35      0.03367  -0.34514  -0.80302
O36     -0.35621  -0.02831  -0.80433
O37     -0.15687   0.15079  -0.89322
O38     -0.23481  -0.11355  -0.90217
O39      0.13256  -0.13881  -0.90104
O40     -0.10697  -0.22718  -0.83740
O41      0.10465   0.22673  -0.89808
O42      0.27411   0.13187  -0.88619
O43      0.15063  -0.15136   0.88477
O44     -0.11263  -0.22941   0.89204
O45     -0.12663   0.11634   0.89529
O46     -0.29672  -0.15122   0.88026
O47      0.24292   0.11547   0.89148
O48      0.13991   0.27833   0.88610
#
#_symmetry_space_group_name_H-M  P -3 M 1
#_symmetry_Int_Tables_number  164
#
#   Starting Wyckoff positions:
#
#    1     2c     0.0000   0.0000   0.6373
#    2     6i     0.1446  -0.1446   0.6495
#    3    12j    -0.3590  -0.3047  -0.7111
#    4    12j    -0.2531   0.0034  -0.8598
#
#   Coordination Sequence :
#
# PCOD1501458 B2O3            R =  0.0060  164
#   3
#   2  6 24
#    3   6   6   0   0   0   0   0   0   0
#    3   6   4   2   0   0   0   0   0   0
#    3   5   5   2   0   0   0   0   0   0
#
#_framework_density   23.21
#
