data_PCOD1501647
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501647 R =  0.0047
Probable space group: P 63 C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         16.1196
_cell_length_b         16.1196
_cell_length_c          7.4205
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1669.84
_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      0.09019   0.17560   0.39388
B2      0.82210   0.91460   0.38259
B3      0.08248   0.91110   0.40907
B4      0.91062   0.82339   0.90625
B5      0.16975   0.08673   0.87805
B6      0.90862   0.09570   0.92113
B7      0.83619   0.92327   0.87137
B8      0.07898   0.17685   0.90943
B9      0.08759   0.91166   0.90498
B10      0.18021   0.09113   0.42047
B11      0.90957   0.82285   0.38068
B12      0.91065   0.08597   0.40113
B13      0.20131   0.33316   0.25635
B14     -0.33467  -0.12643   0.25582
B15      0.12997  -0.20269   0.27469
B16     -0.19905  -0.33717   0.76947
B17      0.33145   0.12658   0.75803
B18     -0.13299   0.20578   0.75896
B19     -0.32801  -0.19099   0.77306
B20      0.12984   0.33499   0.76238
B21      0.19358  -0.14293   0.77549
B22      0.33357   0.19781   0.25944
B23     -0.12323  -0.33325   0.25505
B24     -0.19030   0.14943   0.27812
B25      0.09354   0.37069   1.06130
B26     -0.34732  -0.26361   1.08499
B27      0.26767  -0.09497   1.08024
B28     -0.09144  -0.36643   1.56536
B29      0.36524   0.26660   1.56542
B30     -0.27047   0.09181   1.57364
B31     -0.35989  -0.08937   1.56030
B32      0.26690   0.35060   1.55840
B33      0.08457  -0.27925   1.57249
B34      0.35985   0.08587   1.06385
B35     -0.26780  -0.36744   1.07727
B36     -0.09062   0.28231   1.04978
O1      0.12089   0.12234   0.48675
O2      0.14491   0.23498   0.25704
O3      0.00095   0.16251   0.42890
O4      0.83082   0.83425   0.38758
O5      0.88976   0.99746   0.46433
O6      0.76367   0.92274   0.25772
O7     -0.00770   0.88723   0.46713
O8      0.15857   0.99866   0.45448
O9      0.09204   0.85689   0.27700
O10      0.89350   0.89540   0.95795
O11      0.99921   0.83451   0.94207
O12      0.85473   0.76079   0.77429
O13      0.15621   0.16290   0.90960
O14      0.23425   0.09027   0.75336
O15      0.11033   0.00150   0.96303
O16      0.99466   0.11313   0.99251
O17      0.91087   0.15201   0.77987
O18      0.83370   0.00295   0.92739
O19      0.76956   0.86092   0.75109
O20      0.07660   0.23727   0.78149
O21      0.14144   0.90306   0.77072
O22      0.23648   0.13800   0.27450
O23      0.91477   0.76429   0.25230
O24      0.85351   0.09504   0.27468
O25      0.16566   0.38634   0.17965
O26      0.27482   0.37414   0.37928
O27     -0.37835  -0.22161   0.20829
O28     -0.38310  -0.10343   0.38021
O29      0.21850  -0.16957   0.19804
O30      0.09305  -0.28023   0.38844
O31     -0.26943  -0.38442   0.89596
O32     -0.17397  -0.38805   0.65570
O33      0.37042   0.09187   0.87984
O34      0.38864   0.21273   0.67458
O35     -0.10283   0.28497   0.86713
O36     -0.22737   0.15955   0.70610
O37     -0.36570  -0.25935   0.90568
O38     -0.38317  -0.16605   0.67115
O39      0.11381   0.39065   0.88172
O40      0.21466   0.37521   0.66939
O41      0.26577  -0.11433   0.89983
O42      0.16450  -0.22422   0.67468
O43      0.38134   0.26946   0.38330
O44      0.38561   0.16746   0.16134
O45     -0.09106  -0.37303   0.38110
O46     -0.21411  -0.39030   0.18830
O47     -0.26382   0.12302   0.39905
O48     -0.16686   0.22120   0.15508
O49      0.00039   0.32566   1.11911
O50     -0.31458  -0.32276   1.14357
O51      0.30403  -0.00267   1.13989
O52     -0.00429  -0.31822   1.65063
O53      0.30795   0.30081   1.62761
O54     -0.28902   0.00057   1.60914
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Starting Wyckoff positions:
#
#    1    12d     0.0887   0.1777   0.4086
#    2    12d     0.2201   0.3371   0.2376
#    3    12d     0.0836   0.3637   1.0752
#
#   Coordination Sequence :
#
# PCOD1501647 B2O3            R =  0.0047  185
#   3
#  12 12 12
#    3   6   9  13  16  18  18  18  18   0
#    3   6  10  15  21  20  20  22  20   0
#    3   6  10  16  19  22  23  20  18   0
#
#_framework_density   21.56
#
