data_PCOD1500105
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500105 R =  0.0047
Probable space group: P -3 M 1
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         14.6984
_cell_length_b         14.6984
_cell_length_c          8.6022
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1609.46
_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      0.56111   0.43632   0.62183
B2      0.56250   0.12497   0.60874
B3     -0.11811   0.44012   0.65685
B4      0.42909   0.56270   0.41515
B5      0.12520   0.56174   0.40907
B6      0.43951  -0.12637   0.38649
B7      0.32899  -0.33483   0.31879
B8     -0.33024   0.33446  -0.32863
B9      0.37092  -0.00256   0.50260
B10      0.00682   0.37423   0.53440
B11     -0.37675  -0.37305   0.50111
B12     -0.36890   0.00135   0.49318
B13      0.00299  -0.37120   0.53804
B14      0.36780   0.36983   0.52555
B15     -0.18411  -0.00093   0.48944
B16     -0.00265  -0.18926   0.49668
B17      0.18584   0.18316   0.49276
B18      0.18367  -0.00403   0.49599
B19      0.00119   0.18580   0.50755
B20     -0.18822  -0.18901   0.50374
O1      0.45586   0.37495   0.58959
O2      0.61348   0.53905   0.57284
O3      0.61741   0.38970   0.66854
O4      0.45770   0.07858   0.57223
O5      0.61920   0.07779   0.56657
O6      0.61416   0.22698   0.66002
O7     -0.06862   0.38622   0.61079
O8     -0.07321   0.54490   0.61976
O9     -0.22335   0.38499   0.69157
O10      0.37622   0.45966   0.46234
O11      0.37718   0.60672   0.34274
O12      0.53435   0.62429   0.44590
O13      0.08442   0.45922   0.45579
O14      0.22221   0.61578   0.34046
O15      0.07580   0.61544   0.45641
O16      0.38757  -0.22755   0.33193
O17      0.38320  -0.07875   0.42929
O18      0.54404  -0.08034   0.42494
O19      0.27702  -0.00390   0.49807
O20     -0.00113   0.27757   0.52168
O21     -0.28292  -0.28065   0.50415
O22     -0.27632   0.00059   0.50410
O23     -0.00148  -0.28079   0.52186
O24      0.28098   0.27451   0.49433
O25     -0.09056   0.09208   0.49135
O26     -0.18500  -0.09416   0.50651
O27      0.09040  -0.09659   0.48066
O28     -0.09669  -0.19129   0.48633
O29      0.18297   0.08872   0.50553
O30      0.09526   0.18737   0.50925
#
#_symmetry_space_group_name_H-M  P -3 M 1
#_symmetry_Int_Tables_number  164
#
#   Coordination Sequence :
#
# PCOD1500105 B2O3            R =  0.0047  164
#   4
#   6  2  6  6
#    3   5   9  12  14  20  22  24  27   0
#    3   6   9   9  18  18  24  21  27   0
#    3   5   9  13  15  17  22  25  27   0
#    3   6  10  12  16  17  20  23  28   0
#
#_framework_density   12.43
#
