data_PCOD1500138
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500138 R =  0.0034
Probable space group: P 6 M M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         18.3059
_cell_length_b         18.3059
_cell_length_c         12.1577
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3528.28
_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      0.57896   0.41259   0.13317
B2      0.58541   0.17001   0.12356
B3     -0.16938   0.41663   0.12603
B4      0.41401   0.58119   0.11947
B5      0.41069  -0.17207   0.13137
B6      0.17270   0.58495   0.12059
B7      0.33309  -0.33662   0.18843
B8     -0.33366   0.33540   0.18502
B9      0.29102   0.42632   0.06734
B10     -0.44241  -0.14397   0.04691
B11      0.14016  -0.29280   0.05967
B12     -0.29810  -0.44408   0.04395
B13      0.43703   0.14448   0.04670
B14     -0.14351   0.29058   0.06321
B15     -0.44000  -0.29240   0.04197
B16      0.14608   0.43339   0.05360
B17      0.28726  -0.14211   0.06762
B18      0.42799   0.28705   0.06910
B19     -0.14645  -0.43945   0.04034
B20     -0.29308   0.14139   0.05591
B21      0.29482   0.00010  -0.01382
B22     -0.00150   0.29277  -0.00669
B23     -0.29509  -0.29629  -0.00179
B24     -0.29721  -0.00039  -0.01290
B25     -0.00174  -0.29687  -0.01888
B26      0.29759   0.29360  -0.02489
B27      0.14921   0.00054  -0.06499
B28     -0.00144   0.14741  -0.05566
B29     -0.14948  -0.15147  -0.05652
B30     -0.15079  -0.00272  -0.05110
B31      0.00038  -0.15027  -0.06780
B32      0.14945   0.15025  -0.06348
O1      0.49709   0.36210   0.09926
O2      0.61958   0.37523   0.18280
O3      0.62831   0.48833   0.08096
O4      0.50590   0.13937   0.08065
O5      0.62619   0.24987   0.16755
O6      0.63237   0.13425   0.09085
O7     -0.24755   0.38200   0.17481
O8     -0.13904   0.36449   0.09592
O9     -0.13781   0.49413   0.07639
O10      0.36632   0.49836   0.08781
O11      0.37466   0.61949   0.16962
O12      0.49066   0.63202   0.07037
O13      0.37597  -0.25022   0.17980
O14      0.35966  -0.14040   0.10126
O15      0.48916  -0.13950   0.08417
O16      0.14491   0.50630   0.07642
O17      0.24670   0.62159   0.17936
O18      0.14175   0.63446   0.08122
O19      0.21763   0.42916   0.07322
O20      0.29145   0.36114   0.01226
O21     -0.44321  -0.21930   0.05004
O22     -0.37059  -0.07269   0.01362
O23      0.21174  -0.21615   0.07498
O24      0.07086  -0.29595   0.01153
O25     -0.22340  -0.44427   0.05021
O26     -0.29737  -0.37167   0.01293
O27      0.43150   0.21403   0.07551
O28      0.36821   0.07476   0.00374
O29     -0.21936   0.21673   0.06679
O30     -0.07539   0.29241   0.01367
O31     -0.36496  -0.28965   0.02115
O32      0.07403   0.36286   0.01899
O33      0.29118  -0.07420   0.01437
O34      0.36671   0.28741   0.00445
O35     -0.07826  -0.36762   0.00086
O36     -0.29301   0.07607   0.00067
O37      0.22297   0.00136  -0.04207
O38     -0.00389   0.22061  -0.04273
O39     -0.22122  -0.22575  -0.03146
O40     -0.22450  -0.00294  -0.03036
O41      0.00116  -0.22410  -0.05304
O42      0.22551   0.22377  -0.06165
O43      0.07478  -0.07489  -0.06660
O44      0.14800   0.07472  -0.07085
O45     -0.07517   0.07145  -0.05147
O46      0.07507   0.15086  -0.05370
O47     -0.15164  -0.07776  -0.06120
O48     -0.07471  -0.15065  -0.07018
#
#_symmetry_space_group_name_H-M  P 6 M M
#_symmetry_Int_Tables_number  183
#
#   Coordination Sequence :
#
# PCOD1500138 B2O3            R =  0.0034  183
#   5
#   6  2 12  6  6
#    3   6   8  11  17  18  20  24  30   0
#    3   6   6  12  15  21  18  24  30   0
#    3   6   9  12  15  18  21  25  28   0
#    3   6  10  12  14  18  24  25  24   0
#    3   6   9  13  17  19  20  23  28   0
#
#_framework_density    9.07
#
