data_PCOD1500362
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500362 R =  0.0051
Probable space group: P -3 1 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         11.5936
_cell_length_b         11.5936
_cell_length_c         12.5456
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1460.35
_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      0.33111   0.66783   0.49366
B2      0.67030   0.33756   0.50468
B3      0.20326  -0.18916   0.48788
B4      0.20054   0.39636   0.50368
B5     -0.39735  -0.19566   0.50189
B6     -0.19522   0.20023   0.49025
B7     -0.19812  -0.39184   0.48442
B8      0.39792   0.20222   0.49590
B9      0.22327   0.00205   0.61728
B10     -0.00425   0.22398   0.62332
B11     -0.22494  -0.22928   0.62018
B12      0.00352  -0.22303  -0.63904
B13     -0.22932  -0.00348  -0.62990
B14      0.22644   0.23004  -0.62658
B15     -0.00045   0.00163  -0.68439
B16     -0.00281  -0.00108   0.67724
O1      0.27176   0.53277   0.50772
O2      0.25461   0.72738   0.49715
O3      0.46663   0.74465   0.50512
O4      0.53401   0.27817   0.50261
O5      0.72846   0.25997   0.49552
O6      0.74654   0.47268   0.49061
O7      0.20650  -0.11413   0.57381
O8      0.12035  -0.20575   0.40409
O9      0.11454   0.32533   0.58466
O10      0.21094   0.33069   0.41646
O11     -0.32948  -0.21641   0.58240
O12     -0.32779  -0.11810   0.41642
O13     -0.11934   0.20593   0.57628
O14     -0.21177   0.11606   0.40718
O15     -0.20249  -0.32280   0.57182
O16     -0.11432  -0.32343   0.40161
O17      0.32585   0.11984   0.57844
O18      0.33042   0.21651   0.41156
O19      0.11633   0.00196   0.66456
O20     -0.00559   0.11552   0.66877
O21     -0.11946  -0.12044   0.66687
O22      0.00396  -0.11464  -0.68413
O23     -0.12155  -0.00513  -0.67381
O24      0.11506   0.11935  -0.66505
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD1500362 B2O3            R =  0.0051  162
#   4
#   2  6  6  2
#    3   6  12  15  12  15  24  30  33   0
#    3   6  10  13  16  19  22  26  29   0
#    3   6   9  12  18  22  22  23  26   0
#    3   6   9  13  18  24  24  18  24   0
#
#_framework_density   10.96
#
