data_PCOD1500575
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500575 R =  0.0035
Probable space group: P N N M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         19.5357
_cell_length_b          6.9174
_cell_length_c         17.6360
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2383.27
_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      0.56923   0.52455   0.00447
B2      0.42971   0.48635  -0.00049
B3      0.92891   0.02400   0.49993
B4      0.06791   0.96948   0.50080
B5      0.66068   0.52633  -0.10909
B6     -0.65443  -0.52988  -0.12167
B7     -0.15708   1.03478   0.62140
B8      1.15848  -0.02314   0.61609
B9     -0.65814  -0.52629   0.11956
B10      0.66100   0.53171   0.11890
B11      1.15933  -0.03428   0.38631
B12     -0.15475   1.03852   0.37750
B13     -0.72018  -0.22446  -0.18525
B14      0.71082   0.21996  -0.18599
B15      1.22620   0.28152   0.67682
B16     -0.21967   0.72616   0.68685
B17      0.69862   0.22813   0.20508
B18     -0.71726  -0.21973   0.18852
B19     -0.22700   0.72988   0.32736
B20      1.22569   0.27350   0.32711
B21     -0.29383   0.83315   0.81037
B22      0.29363  -0.83881   0.80481
B23      0.78476   1.34152  -0.30809
B24      0.21435  -0.33387  -0.31456
B25      0.29767  -0.83588  -0.79857
B26     -0.29669   0.84078  -0.80010
B27      0.21934  -0.34023   1.31871
B28      0.76982   1.34423   1.32970
O1      0.49940   0.50421   0.00446
O2      0.60407   0.52620  -0.06304
O3      0.60534   0.52417   0.07131
O4      0.39793   0.47527  -0.06977
O5      0.39145   0.47114   0.06446
O6      0.99821  -0.00715   0.50121
O7      0.89220   0.03294   0.56609
O8      0.89578   0.04002   0.43166
O9      0.10331   0.98197   0.56792
O10      0.10360   0.96408   0.43383
O11      0.68563   0.35376  -0.13576
O12      0.68441   0.69729  -0.13847
O13     -0.68438  -0.36055  -0.14498
O14     -0.67889  -0.70483  -0.14657
O15     -0.18144   0.86427   0.65056
O16     -0.18101   1.20697   0.64930
O17      1.19059   0.14577   0.63598
O18      1.18387  -0.19757   0.64012
O19     -0.68502  -0.35325   0.14335
O20     -0.67896  -0.69568   0.15285
O21      0.68523   0.36292   0.14994
O22      0.68064   0.70638   0.14857
O23      1.18922   0.13827   0.36714
O24      1.18968  -0.20530   0.36532
O25     -0.18641   0.86595   0.36150
O26     -0.18733   1.20930   0.36142
O27     -0.76068  -0.28170  -0.24472
O28     -0.70519  -0.03174  -0.17721
O29      0.74127   0.28207  -0.25178
O30      0.70191   0.02630  -0.17246
O31      1.26247   0.22292   0.73940
O32      1.21321   0.47436   0.66556
O33     -0.26475   0.77873   0.74282
O34     -0.20310   0.53425   0.67978
O35      0.72663   0.28748   0.27253
O36      0.69358   0.03499   0.18817
O37     -0.75213  -0.28241   0.25143
O38     -0.70305  -0.02660   0.17995
O39     -0.26585   0.78131   0.26577
O40     -0.21921   0.53685   0.34363
O41      1.26745   0.21530   0.26877
O42      1.21114   0.46669   0.33423
#
#_symmetry_space_group_name_H-M  P N N M
#_symmetry_Int_Tables_number   58
#
#   Coordination Sequence :
#
# PCOD1500575 B2O3            R =  0.0035   58
#   3
#   4  8 16
#    3   6  12  20  26  30  44  74 100 108
#    3   6  10  16  24  32  44  59  77 105
#    3   6   8  13  23  36  46  51  64  95
#
#_framework_density   11.75
#
