data_PCOD1500165
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500165 R =  0.0056
Probable space group: P 63/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         17.4611
_cell_length_b         17.4611
_cell_length_c          9.0623
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2392.81
_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      0.71807   0.91402   0.89674
B2      0.08708   0.80100   0.90689
B3      0.19793   0.28835   0.89025
B4      0.29984   0.09279   0.39730
B5      0.90760   0.20646   0.39652
B6      0.79602   0.70897   0.40301
B7      0.91009   0.71398   0.61101
B8      0.79926   0.09064   0.60359
B9      0.29367   0.20362   0.60088
B10      0.08019   0.27944   0.09867
B11      0.20250   0.91387   0.11088
B12      0.71304   0.79994   0.10453
B13      0.28867   0.08824   0.10164
B14      0.90441   0.20491   0.10293
B15      0.80176   0.71306   0.10972
B16      0.71393   0.91430   0.60372
B17      0.08492   0.81483   0.61320
B18      0.20080   0.28681   0.59734
B19      0.08353   0.28262   0.39191
B20      0.20749   0.91859   0.40696
B21      0.70796   0.79706   0.39921
B22      0.91195   0.70740   0.90552
B23      0.79834   0.08930   0.89684
B24      0.28560   0.19995   0.89331
O1      0.70456   0.89139   0.75027
O2      0.76193   1.00181   0.93467
O3      0.70197   0.85099   1.00137
O4      0.10686   0.82049   0.76004
O5     -0.00039   0.75002   0.94582
O6      0.14872   0.84917   1.01290
O7      0.18832   0.29986   0.74277
O8      0.24599   0.24851   0.92794
O9      0.14008   0.28982   0.99144
O10      0.30993   0.15702   0.49566
O11      0.30370   0.11000   0.24864
O12      0.25953   0.00632   0.44337
O13      0.84576   0.15364   0.49883
O14      0.88368   0.19868   0.25042
O15      0.99598   0.24476   0.43072
O16      0.84525   0.69767   0.50981
O17      0.81143   0.70108   0.25676
O18      0.75000   0.75129   0.43852
O19      0.89018   0.69910   0.75853
O20      0.99762   0.76519   0.57250
O21      0.81004   0.11292   0.75041
O22      0.75738   0.00241   0.56660
O23      0.25147   0.24929   0.56290
O24      0.29824   0.18663   0.74793
O25      0.10493   0.29222   0.24451
O26     -0.00792   0.24250   0.06415
O27      0.19368   0.89680   0.25982
O28      0.24806   1.00033   0.06392
O29      0.75966   0.75825   0.06831
O30      0.69851   0.80812   0.25137
O31      0.29409   0.14924   0.00051
O32      0.84042   0.15340   0.00247
O33      0.84907   0.69570   0.00788
O34      0.70069   0.85188   0.49957
O35      0.14841   0.86214   0.50942
O36      0.14443   0.28795   0.49303
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Coordination Sequence :
#
# PCOD1500165 B2O3            R =  0.0056  193
#   1
#  24
#    3   5   8  11  13  15  15  13  12   0
#
#_framework_density   10.03
#
