data_PCOD1501197
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501197 R =  0.0048
Probable space group: P 4/M B M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   22
_cell_length_a         11.9482
_cell_length_b         11.9482
_cell_length_c         13.1810
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1881.72
_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      0.08120   0.56906   0.50634
B2      0.92407   0.42156   0.50790
B3      0.43034   0.08122   0.49826
B4      0.58305   0.92827   0.49697
B5      0.09986   0.59423   0.31092
B6     -0.09838   0.40230   0.31174
B7      0.39849   0.10439   0.30926
B8      0.60864  -0.10708   0.30711
B9      0.40314   0.10031  -0.31008
B10      0.61089  -0.10649  -0.31102
B11      0.11618   0.61075  -0.30845
B12     -0.11050   0.39045  -0.30517
B13      0.43330  -0.21625   0.28252
B14     -0.42726   0.21361   0.28628
B15      0.21305   0.42708   0.27628
B16     -0.21508  -0.42599   0.28316
B17      0.07347   0.29106  -0.28723
B18      0.93900   0.71845  -0.28652
B19      0.28689   0.93063  -0.28512
B20      0.72545   0.06094  -0.27904
B21     -0.42171   0.20733  -0.27733
B22      0.43700  -0.21607  -0.29052
B23     -0.20865  -0.43096  -0.27922
B24      0.22201   0.43567  -0.28182
B25      0.93319   0.71835   0.29006
B26      0.06454   0.28009   0.27756
B27      0.72116   0.06428   0.28991
B28      0.28673   0.93164   0.28681
B29      0.18099   0.17694  -0.40804
B30     -0.18540  -0.17374  -0.40036
B31     -0.16513   0.17320  -0.39992
B32      0.17615  -0.18593  -0.40313
B33      0.32087   0.67352   0.40031
B34      0.68377   0.32025   0.40997
B35      0.67210   0.68186   0.40616
B36      0.31654   0.31919   0.40027
B37     -0.18650  -0.17297   0.40739
B38      0.17290   0.17486   0.39971
B39      0.17806  -0.18183   0.40505
B40     -0.16868   0.17440   0.41170
B41      0.68646   0.31779  -0.40086
B42      0.32111   0.67241  -0.40852
B43      0.32274   0.32241  -0.40783
B44      0.67708   0.67780  -0.40061
O1      0.12243   0.59798   0.41283
O2      0.02833   0.46812   0.51815
O3      0.13157   0.61858   0.58866
O4      0.88955   0.38523   0.41415
O5      0.87207   0.37911   0.59262
O6      0.38221   0.12175   0.41109
O7      0.47933  -0.02245   0.49767
O8      0.39233   0.12410   0.58853
O9      0.61990   0.87767   0.40970
O10      0.62645   0.88742   0.58604
O11      0.16768   0.52896   0.25115
O12      0.03900   0.68000   0.26950
O13     -0.03776   0.32654   0.25616
O14     -0.17464   0.46894   0.26267
O15      0.46911   0.17493   0.25823
O16      0.32486   0.03559   0.25960
O17      0.53699  -0.17641   0.25567
O18      0.68453  -0.03914   0.25930
O19      0.47473   0.16482  -0.25352
O20      0.32261   0.03703  -0.26335
O21      0.68416  -0.04288  -0.25522
O22      0.54337  -0.18370  -0.26439
O23      0.18334   0.53953  -0.25432
O24      0.04634   0.68685  -0.26312
O25     -0.03079   0.32648  -0.25775
O26     -0.17509   0.46379  -0.25056
O27      0.33964  -0.16137   0.24864
O28      0.42083  -0.29495   0.35742
O29     -0.33386   0.15704   0.25385
O30     -0.41460   0.28943   0.36394
O31      0.16005   0.33176   0.24355
O32      0.28920   0.41854   0.35393
O33     -0.15719  -0.33480   0.24763
O34     -0.29620  -0.41356   0.35600
O35      0.16635   0.34234  -0.24756
O36      0.08373   0.21199  -0.36213
O37      0.85120   0.65979  -0.24601
O38      0.91627   0.79792  -0.35884
O39      0.34717   0.84051  -0.25078
O40      0.20481   0.91262  -0.35609
O41      0.67234   0.15417  -0.24172
O42      0.80097   0.07404  -0.35664
O43     -0.41061   0.28459  -0.35389
O44      0.42030  -0.29307  -0.36620
O45     -0.28321  -0.41920  -0.35783
O46      0.29214   0.42176  -0.36339
O47      0.91378   0.79549   0.36524
O48      0.07294   0.20581   0.35673
O49      0.79701   0.07587   0.36747
O50      0.20969   0.91888   0.36323
O51      0.27893   0.22327  -0.37346
O52      0.17519   0.13202  -0.50363
O53     -0.18651  -0.12880  -0.49634
O54     -0.28128  -0.22290  -0.36394
O55     -0.21460   0.27112  -0.36897
O56     -0.11785   0.17033  -0.49484
O57      0.22356  -0.28408  -0.37013
O58      0.13282  -0.18277  -0.49929
O59      0.22362   0.72181   0.36623
O60      0.32171   0.62726   0.49564
O61      0.78254   0.27216   0.37956
O62      0.67971   0.36685   0.50508
O63      0.63251   0.67468   0.50358
O64      0.71540   0.78150   0.37188
O65      0.26970   0.22233   0.36382
O66      0.36386   0.32388   0.49491
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Starting Wyckoff positions:
#
#    1     4h     0.0761   0.5761   0.5000
#    2     8k     0.1165   0.6165   0.2887
#    3    16l     0.4223  -0.2091   0.2990
#    4    16l     0.1904   0.1766  -0.4035
#
#   Coordination Sequence :
#
# PCOD1501197 B2O3            R =  0.0048  127
#   3
#  12 16 16
#    3   6   8   4   0   0   0   0   0   0
#    3   5   6   5   2   0   0   0   0   0
#    3   4   5   5   3   1   0   0   0   0
#
#_framework_density   23.38
#
