data_PCOD1500128
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500128 R =  0.0023
Probable space group: P 62 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   15
_cell_length_a         23.1567
_cell_length_b         23.1567
_cell_length_c          4.7471
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2204.53
_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      0.43126  -0.02178   0.49766
B2     -0.02069   0.43177   0.15497
B3      0.53817   0.56941   0.83608
B4      0.55858   0.00408   0.49668
B5     -0.00605   0.55431   0.16849
B6      0.45548   0.43587   0.84740
B7      0.39117   0.00477  -0.00311
B8      0.00872   0.39312  -0.34490
B9     -0.39822  -0.37828   0.33550
B10     -0.37684   0.02361  -0.00472
B11      0.01375  -0.38094  -0.32974
B12      0.39788   0.38294   0.34849
B13      0.27855   0.01044   0.00059
B14      0.00719   0.27541  -0.33142
B15     -0.27180  -0.27112   0.34402
B16     -0.26863   0.00617   0.00974
B17      0.00417  -0.26763  -0.32950
B18      0.27468   0.27640   0.33900
B19     -0.21062   0.00521   0.50895
B20      0.00104  -0.21096   0.17029
B21      0.22303   0.21289  -0.15949
B22      0.21767   0.00091   0.49982
B23      0.00022   0.21372   0.17017
B24     -0.21091  -0.21445  -0.15584
B25      0.10096   0.00427   0.49163
B26      0.00342   0.09686   0.16402
B27     -0.09408  -0.09442  -0.17003
B28     -0.09421   0.00121   0.49235
B29      0.00396  -0.09106   0.15976
B30      0.10100   0.09891  -0.16504
O1      0.49092  -0.02102   0.50510
O2      0.40704  -0.01461   0.24434
O3      0.40423  -0.01548   0.74491
O4     -0.02775   0.48726   0.15734
O5     -0.00426   0.41364  -0.09412
O6     -0.00915   0.40987   0.40591
O7      0.48751   0.50421   0.83436
O8      0.56917   0.59906   0.58768
O9      0.56700   0.59885   1.08772
O10      0.59099   0.02046   0.24223
O11      0.59461   0.02364   0.74214
O12      0.01389   0.59103  -0.07537
O13      0.00954   0.58615   0.42434
O14      0.42986   0.40004   0.60365
O15      0.43389   0.40486   1.10346
O16      0.34314   0.02306   0.00188
O17      0.01903   0.33961  -0.34272
O18     -0.33695  -0.32135   0.33036
O19     -0.31884   0.02126   0.00103
O20      0.01000  -0.32369  -0.33633
O21      0.33071   0.33846   0.33599
O22      0.24409  -0.00465   0.24989
O23      0.24446  -0.00359  -0.24932
O24      0.00173   0.24545  -0.07581
O25     -0.00385   0.23966  -0.57555
O26     -0.23768  -0.24261   0.09998
O27     -0.24346  -0.24454   0.59956
O28     -0.24478   0.00017   0.26566
O29     -0.23870   0.00320  -0.23441
O30     -0.00321  -0.24349  -0.07663
O31     -0.00335  -0.24134  -0.57636
O32      0.25323   0.24122   0.09187
O33      0.25171   0.24379   0.59093
O34     -0.15202   0.00402   0.49627
O35      0.00322  -0.15067   0.16344
O36      0.16046   0.15784  -0.15838
O37      0.15861   0.00129   0.50035
O38      0.00282   0.15583   0.16277
O39     -0.15217  -0.15474  -0.16611
O40      0.04929  -0.03896   0.32196
O41      0.09392   0.04810   0.66268
O42     -0.04190   0.04454   0.32569
O43      0.04902   0.09039   0.00252
O44     -0.04166  -0.08456  -0.00174
O45     -0.08849  -0.04406  -0.34075
#
#_symmetry_space_group_name_H-M  P 62 2 2
#_symmetry_Int_Tables_number  180
#
#   Coordination Sequence :
#
# PCOD1500128 B2O3            R =  0.0023  180
#   5
#   6  6  6  6  6
#    3   6   9  12  17  28  45  64   0   0
#    3   6   9  13  20  30  44  61   0   0
#    3   6  10  17  27  38  47  59   0   0
#    3   6  11  19  30  41  50  58   0   0
#    3   6  12  23  37  47  54  64   0   0
#
#_framework_density   13.61
#
