data_PCOD1501261
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501261 R =  0.0044
Probable space group: P 42/N M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          9.5700
_cell_length_b          9.5700
_cell_length_c          9.6731
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           885.90
_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      0.55515   0.12252   0.13433
B2      0.96665   0.38463   0.12969
B3      0.37831   0.54935   0.63325
B4      0.11142   0.95619   0.61870
B5      0.45344   0.60992   0.86964
B6      0.06446   0.88492   0.86100
B7      0.63217   0.04234   0.36922
B8      0.88497   0.43828   0.36703
B9      0.44922   0.86924   0.87032
B10      0.03829   0.62194   0.87104
B11      0.61978   0.46090   0.37612
B12      0.88777   0.03975   0.37825
B13      0.54611   0.38463   0.14525
B14      0.94029   0.12704   0.13706
B15      0.38327   0.94453   0.62345
B16      0.11382   0.55979   0.63473
B17      0.25517  -0.12493   0.03608
B18      0.24238   0.61856   0.02882
B19      0.62734   0.25286   0.52917
B20     -0.11878   0.24597   0.53765
B21     -0.24706   0.38137  -0.01782
B22     -0.25149   0.12906  -0.03593
B23      0.38023  -0.24781   0.46799
B24      0.11336  -0.24246   0.46655
O1      0.56389   0.03349   0.24496
O2      0.49394   0.25120   0.14844
O3      0.62034   0.08675   0.01301
O4      0.97136   0.45197   0.25476
O5      1.01359   0.24920   0.12245
O6      0.87702   0.43420   0.03057
O7      0.46010   0.53523   0.74881
O8      0.24380   0.49967   0.63507
O9      0.42262   0.62620   0.52187
O10      0.04690   0.96552   0.74508
O11      0.24931   0.99285   0.60842
O12      0.05181   0.87790   0.51521
O13      0.51234   0.74053   0.87327
O14      0.36445   0.56840   0.97294
O15     -0.00324   0.75922   0.87138
O16      0.13974   0.93171   0.97238
O17      0.75880  -0.02277   0.38563
O18      0.58143   0.13201   0.46812
O19      0.75690   0.50223   0.36779
O20      0.93133   0.36801   0.48174
O21      0.44602   0.94649   0.75097
O22      0.38358   0.91677   0.98732
O23      0.03025   0.54851   0.74932
O24      0.11749   0.57054   0.97794
O25      0.53692   0.46779   0.26054
O26      0.57747   0.37960   0.48522
O27      0.95590   0.04757   0.25381
O28      0.93095   0.12154   0.48651
O29      0.62888   0.42663   0.03727
O30      0.86600   0.07601   0.02685
O31      0.44405   0.87059   0.51796
O32      0.06923   0.63265   0.52105
O33      0.24411  -0.25478   0.09582
O34      0.75192   0.24874   0.59961
O35     -0.24367   0.26006  -0.09356
O36      0.24721  -0.23525   0.41635
#
#_symmetry_space_group_name_H-M  P 42/N M C
#_symmetry_Int_Tables_number  137
#
#   Starting Wyckoff positions:
#
#    1    16h     0.5559   0.1017   0.1322
#    2     8g     0.2500  -0.1136   0.0569
#
#   Coordination Sequence :
#
# PCOD1501261 B2O3            R =  0.0044  137
#   2
#  16  8
#    3   5   3   0   0   0   0   0   0   0
#    3   4   4   0   0   0   0   0   0   0
#
#_framework_density   27.09
#
