data_PCOD1502184
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502184 R =  0.0051
Probable space group: I 4 C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         16.4974
_cell_length_b         16.4974
_cell_length_c          6.6097
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1798.92
_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      0.25487   0.65284   0.57150
B2      0.73607   0.34768   0.57482
B3      0.34840   0.26548   0.57260
B4      0.65333   0.73551   0.58208
B5      0.25423   0.35720   0.07288
B6      0.73528   0.66011   0.08095
B7      0.34376   0.73275   0.08206
B8      0.65374   0.25010   0.07436
B9      0.75216   0.14423   0.08657
B10      0.23385   0.84179   0.07711
B11      0.84423   0.77239   0.08808
B12      0.14809   0.25635   0.06840
B13      0.75791   0.84017   0.58120
B14      0.24048   0.15710   0.57318
B15      0.85224   0.24792   0.57037
B16      0.15164   0.75827   0.57909
B17      0.41622   0.72743   0.41131
B18     -0.41291  -0.74578   0.40142
B19     -0.73137   0.41727   0.40700
B20      0.73395  -0.41520   0.40149
B21      0.41913  -0.73471   0.90002
B22     -0.41498   0.72745   0.91365
B23     -0.72018  -0.41304   0.90293
B24      0.72417   0.41135   0.90536
B25      0.91719   1.23346   0.90484
B26      0.09017  -0.23141   0.91416
B27     -0.23074   0.90766   0.90424
B28      1.23690   0.08338   0.89975
B29      0.91744  -0.22980   0.41203
B30      0.09012   1.21953   0.39960
B31     -0.22955   0.08310   0.41319
B32      1.22878   0.91385   0.40653
B33     -0.55441  -0.72746   0.28480
B34      0.56068   0.72050   0.29102
B35      0.72655  -0.55775   0.28260
B36     -0.72333   0.55991   0.28572
B37     -0.55893   0.71913   0.79589
B38      0.56209  -0.73564   0.78084
B39      0.72424   0.55851   0.79059
B40     -0.69794  -0.55707   0.78252
B41     -0.05529  -0.22220   0.80056
B42      1.05944   1.23258   0.77755
B43      1.22729  -0.06030   0.78883
B44     -0.22906   1.05221   0.79153
B45     -0.05469   1.20254   0.27579
B46      1.05923  -0.22348   0.29216
B47      1.22603   1.06004   0.28534
B48     -0.22468  -0.06232   0.29124
O1      0.18555   0.68911   0.50053
O2      0.30230   0.60848   0.44225
O3      0.27029   0.65183   0.77521
O4      0.80919   0.31560   0.51582
O5      0.71599   0.34645   0.77652
O6      0.69800   0.40234   0.45035
O7      0.30936   0.19645   0.51039
O8      0.35398   0.28080   0.77654
O9      0.40284   0.30250   0.44614
O10      0.68490   0.80858   0.52164
O11      0.60630   0.69195   0.44940
O12      0.64947   0.71703   0.78437
O13      0.17922   0.33028   0.01429
O14      0.27726   0.35448   0.27212
O15      0.30771   0.38415  -0.07085
O16      0.79634   0.71049   0.01813
O17      0.71949   0.65209   0.28397
O18      0.70034   0.60632  -0.05083
O19      0.29554   0.79365   0.00758
O20      0.34983   0.72080   0.28668
O21      0.39511   0.69168  -0.04524
O22      0.67854   0.17339   0.02252
O23      0.65143   0.27061   0.27580
O24      0.60550   0.29283  -0.05681
O25      0.77313   0.14951   0.28712
O26      0.79501   0.09351  -0.03849
O27      0.21997   0.84786   0.28128
O28      0.19779   0.89730  -0.04877
O29      0.85102   0.78515   0.29252
O30      0.89981   0.80688  -0.04058
O31      0.15275   0.23296   0.26722
O32      0.11155   0.20769  -0.07268
O33      0.77720   0.84028   0.78374
O34      0.79895   0.89138   0.45345
O35      0.22499   0.14926   0.77637
O36      0.19932   0.10803   0.44110
O37      0.85473   0.22402   0.76935
O38      0.88733   0.20023   0.42478
O39      0.15486   0.77242   0.78354
O40      0.10039   0.80349   0.46042
O41      0.48728   0.75634   0.33117
O42      0.40312   0.73439   0.61542
O43     -0.48468  -0.77098   0.31797
O44     -0.41528  -0.71157   0.59056
O45     -0.76232   0.48893   0.33399
O46     -0.68867   0.41887   0.58491
O47      0.76318  -0.48382   0.30974
O48      0.74005  -0.40589   0.60728
O49      0.48723  -0.76898   0.81675
O50      0.40576  -0.73877   1.10472
O51     -0.48629   0.75653   0.83559
O52     -0.39956   0.73968   1.11519
O53     -0.67772  -0.47929   0.83662
O54     -0.74007  -0.40451   1.10278
O55      0.75415   0.48238   0.82683
O56      0.73647   0.39854   1.10827
O57      0.98757   1.26799   0.83507
O58      0.91994   1.18961   1.08052
O59      0.01771  -0.25917   0.83904
O60      0.10274  -0.23695   1.11862
O61     -0.26191   0.97627   0.81485
O62     -0.23784   0.89969   1.10978
O63      1.26580   0.01251   0.81854
O64      1.24447   0.09608   1.10404
O65      0.98562  -0.26049   0.32043
O66      0.90799  -0.23520   0.61753
O67      0.02261   1.17995   0.32935
O68      0.09121   1.25112   0.59134
O69     -0.25784   0.01248   0.32877
O70     -0.24113   0.09514   0.61645
O71      1.25789   0.98516   0.32770
O72      1.23828   0.89927   0.60970
#
#_symmetry_space_group_name_H-M  I 4 C M
#_symmetry_Int_Tables_number  108
#
#   Starting Wyckoff positions:
#
#    1    16d     0.2504   0.6322   0.5630
#    2    16d     0.3931   0.7466   0.4425
#    3    16d    -0.5436  -0.6987   0.2727
#
#   Coordination Sequence :
#
# PCOD1502184 B2O3            R =  0.0051  108
#   2
#  16 32
#    3   6  10  12  14  20  23  19  18   0
#    3   6   8  12  17  18  20  23  18   0
#
#_framework_density   26.68
#
