data_PCOD1500725
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500725 R =  0.0036
Probable space group: C C C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         18.4382
_cell_length_b         11.1946
_cell_length_c         12.3845
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2556.26
_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      0.24587   0.25788   0.10891
B2      0.75322   0.25209   0.39185
B3      0.74893   0.75070   0.88418
B4      0.24409   0.73639   0.61686
B5      0.74485   0.76263   0.10536
B6      0.24097   0.73524   0.39620
B7      0.24733   0.24791   0.88900
B8      0.74828   0.24708   0.61287
B9      0.15337   0.07880  -0.16731
B10     -0.15130  -0.08969  -0.17729
B11     -0.15139   0.09008   0.67365
B12      0.14881  -0.09701   0.67888
B13     -0.14939  -0.08893   0.17117
B14      0.15366   0.09128   0.18399
B15      0.15413  -0.08559   0.32989
B16     -0.15008   0.09200   0.31632
B17      0.65364   0.58379  -0.17329
B18      0.34866   0.40636  -0.17247
B19      0.34780   0.58124   0.67326
B20      0.64846   0.40663   0.67456
B21      0.35061   0.40897   0.17670
B22      0.65434   0.59232   0.17678
B23      0.65631   0.41378   0.32088
B24      0.34579   0.58705   0.32516
B25      0.43480   0.45171   0.00182
B26     -0.43370  -0.43479   0.00524
B27     -0.42998   0.45780   0.49410
B28      0.43457  -0.44391   0.49678
B29      0.93690   0.93858  -0.00186
B30      0.06779   0.05062   0.01158
B31      0.06514   0.94572   0.50138
B32      0.93189   0.05201   0.49486
O1      0.20195   0.18272   0.16719
O2      0.29961   0.32175   0.15909
O3      0.23932   0.26052  -0.00137
O4      0.74907   0.24498   0.50221
O5      0.70426   0.32171   0.33705
O6      0.79530   0.17253   0.33561
O7      0.74541   0.75701   0.99475
O8      0.70739   0.66869   0.82980
O9      0.79824   0.82055   0.83026
O10      0.23776   0.72869   0.50670
O11      0.29528   0.66815   0.66867
O12      0.20043   0.81482   0.67175
O13      0.70371   0.68265   0.16292
O14      0.79172   0.83704   0.15870
O15      0.29060   0.66745   0.34077
O16      0.20241   0.82215   0.34305
O17      0.20702   0.16386   0.83497
O18      0.29738   0.31780   0.83643
O19      0.70027   0.31892   0.66691
O20      0.79457   0.17440   0.66953
O21      0.10746   0.06809  -0.08073
O22      0.15565  -0.01012  -0.24358
O23     -0.15782  -0.00376  -0.25578
O24     -0.10105  -0.07421  -0.09650
O25     -0.10447   0.08109   0.58786
O26      0.10057  -0.08091   0.59575
O27     -0.15704   0.01214   0.23288
O28     -0.09623  -0.09213   0.09347
O29      0.16974   0.00436   0.25825
O30      0.09944   0.07106   0.11018
O31      0.10021  -0.06929   0.40462
O32     -0.10046   0.06945   0.39635
O33      0.65623   0.49540  -0.24998
O34      0.60811   0.57196  -0.08628
O35      0.39840   0.42365  -0.09144
O36      0.34184   0.49100  -0.25212
O37      0.39825   0.57251   0.59213
O38      0.60228   0.42389   0.58899
O39      0.33702   0.49608   0.25201
O40      0.40293   0.42864   0.09985
O41      0.67068   0.49801   0.24316
O42      0.59843   0.58083   0.10429
O43      0.60472   0.43755   0.39781
O44      0.40006   0.57867   0.40076
O45      0.49888   0.51375  -0.00142
O46     -0.49491   0.51747   0.49625
O47      0.99865   1.00663   0.00266
O48     -0.00424   0.98970   0.50227
#
#_symmetry_space_group_name_H-M  C C C M
#_symmetry_Int_Tables_number   66
#
#   Coordination Sequence :
#
# PCOD1500725 B2O3            R =  0.0036   66
#   3
#   8 16  8
#    3   6   8  16  26  33  44  69  90 102
#    3   6  10  15  24  36  49  66  86 104
#    3   6  10  15  22  34  50  69  85  95
#
#_framework_density   12.52
#
