data_PCOD1501729
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501729 R =  0.0042
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         12.3904
_cell_length_b         12.3904
_cell_length_c          8.7840
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1167.87
_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      0.33597   0.66440   0.24041
B2      0.66389   0.33729   0.77292
B3      0.24602   0.43660   0.24970
B4     -0.43704  -0.19400   0.25872
B5      0.19895  -0.24454   0.25135
B6     -0.19267  -0.43370  -0.24207
B7      0.43685   0.24526  -0.24153
B8     -0.24642   0.19806  -0.24038
B9     -0.20066  -0.40450  -0.53124
B10      0.40301   0.20274  -0.53043
B11     -0.20537   0.20710  -0.52799
B12      0.20568   0.40886  -0.03790
B13     -0.41008  -0.20942  -0.02945
B14      0.19879  -0.21379  -0.03620
B15     -0.40152  -0.20388   0.54542
B16      0.19882   0.40886   0.53567
B17      0.19726  -0.21305   0.53748
B18      0.40792   0.19243   1.04224
B19     -0.19801  -0.39540   1.04215
B20     -0.21342   0.19270   1.04521
B21     -0.34416  -0.43780   0.25316
B22      0.44249   0.08308   0.26567
B23     -0.09706   0.35104   0.25455
B24      0.35684   0.45154  -0.25286
B25     -0.44655  -0.09360  -0.24410
B26      0.07943  -0.36714  -0.24904
B27     -0.43652  -0.35573  -0.24532
B28      0.07726   0.43512  -0.24892
B29      0.35285  -0.09936  -0.24955
B30      0.45321   0.34770   0.24734
B31     -0.09153  -0.44439   0.25226
B32     -0.35942   0.08186   0.26324
O1      0.34265   0.55746   0.25007
O2      0.22268   0.65854   0.25151
O3      0.44112   0.77804   0.26134
O4      0.55687   0.34361   0.75897
O5      0.65840   0.22436   0.76174
O6      0.77769   0.44391   0.76337
O7      0.19310   0.37970   0.11430
O8      0.18472   0.38262   0.38277
O9     -0.38259  -0.19503   0.12315
O10     -0.37839  -0.19217   0.39177
O11      0.18542  -0.19775   0.11590
O12      0.18238  -0.19829   0.38543
O13     -0.18573  -0.37738  -0.37872
O14     -0.18523  -0.37034  -0.11095
O15      0.37778   0.19738  -0.37763
O16      0.38876   0.17585  -0.11177
O17     -0.19117   0.19643  -0.37473
O18     -0.20121   0.17780  -0.10743
O19     -0.28850  -0.38975  -0.60919
O20     -0.10194  -0.39811  -0.61001
O21      0.39518   0.10028  -0.60137
O22      0.39640   0.29087  -0.61838
O23     -0.10471   0.29673  -0.60678
O24     -0.29184   0.10352  -0.60536
O25      0.29562   0.40009  -0.11900
O26      0.10420   0.39970  -0.11290
O27     -0.40298  -0.11025  -0.10786
O28     -0.39702  -0.29871  -0.10660
O29      0.09858  -0.30551  -0.11333
O30      0.28977  -0.11466  -0.11571
O31     -0.39507  -0.10474   0.62283
O32     -0.38382  -0.28980   0.62388
O33      0.29499   0.40791   0.61178
O34      0.09660   0.39113   0.61687
O35      0.09761  -0.30359   0.61696
O36      0.29193  -0.11544   0.61490
O37      0.39627   0.09489   1.12876
O38      0.40210   0.28831   1.11242
O39     -0.28425  -0.37891   1.12127
O40     -0.09925  -0.38907   1.12067
O41     -0.11380   0.28455   1.12330
O42     -0.30349   0.09293   1.12503
O43     -0.46859  -0.52549   0.24809
O44      0.51307   0.02599   0.27128
O45     -0.04168   0.47857   0.24690
O46      0.48483   0.51780  -0.25334
O47     -0.51901  -0.03859  -0.24698
O48      0.01960  -0.49482  -0.25087
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.2500
#    2     6h     0.2192   0.4383   0.2500
#    3    12k    -0.2470  -0.4939  -0.5208
#    4    12j    -0.3441  -0.4324   0.2500
#
#   Coordination Sequence :
#
# PCOD1501729 B2O3            R =  0.0042  194
#   4
#   2  6 12 12
#    3   6  12   6   6   8  12   6   6   0
#    3   6  10  10   8   8  10   6   8   0
#    3   5   9  11   9   9   7   9   7   0
#    3   5   8  11  10   8   8   8  10   0
#
#_framework_density   27.40
#
