data_PCOD1500144
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500144 R =  0.0046
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   15
_cell_length_a         14.5168
_cell_length_b         14.5168
_cell_length_c         19.5445
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3566.95
_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      0.00535   0.00201   0.49012
B2      0.10809  -0.11139   0.50700
B3      0.10608   0.21913   0.50135
B4     -0.21220  -0.10645   0.49748
B5      0.01855  -0.32522   0.50184
B6      0.32111   0.35275   0.50080
B7     -0.34491  -0.02499   0.49684
B8      0.32307  -0.02707   0.50151
B9     -0.34681  -0.32021   0.49938
B10      0.01591   0.34395   0.50024
B11     -0.39133  -0.42969   0.38090
B12      0.43312   0.04697   0.38196
B13     -0.04966   0.38966   0.38143
B14     -0.38231  -0.43133  -0.38188
B15      0.42690   0.03906  -0.37639
B16     -0.04573   0.38584  -0.37817
B17      0.42741   0.38494   0.38017
B18     -0.04628  -0.42516   0.37976
B19     -0.38748   0.04304   0.37845
B20      0.43618   0.38255  -0.38328
B21     -0.05001  -0.43418  -0.37847
B22     -0.38653   0.04500  -0.38428
B23     -0.23758   0.23465   0.33011
B24     -0.23727  -0.46383   0.33313
B25      0.46048   0.23159   0.32822
B26     -0.23521   0.23268  -0.33303
B27     -0.23210  -0.45994  -0.32442
B28      0.45690   0.22511  -0.32703
B29     -0.33895   0.33329   0.28411
B30     -0.33931   0.33300  -0.28783
O1      0.05975  -0.05128   0.50121
O2      0.05790   0.11101   0.49338
O3     -0.10375  -0.05310   0.48994
O4      0.04751  -0.22014   0.50974
O5      0.21577  -0.06470   0.49702
O6      0.21496   0.27845   0.50468
O7      0.04678   0.26870   0.50005
O8     -0.26677  -0.05193   0.49847
O9     -0.26753  -0.21561   0.49891
O10      0.00429  -0.36682   0.43711
O11     -0.01699  -0.39158   0.55742
O12      0.37020   0.37677   0.43807
O13      0.38105   0.38158   0.55938
O14     -0.37955  -0.00857   0.43516
O15     -0.37892  -0.00179   0.55649
O16      0.38387   0.00455   0.44327
O17      0.37051  -0.00581   0.56464
O18     -0.38555  -0.37295   0.43861
O19     -0.37616  -0.37589   0.55976
O20     -0.00230   0.37971   0.43963
O21     -0.00043   0.38031   0.56131
O22     -0.29952  -0.42432   0.35733
O23     -0.48700  -0.51742   0.36422
O24      0.43055   0.13423   0.35706
O25      0.51476   0.03059   0.36219
O26     -0.13832   0.30110   0.35676
O27     -0.03613   0.48773   0.36520
O28     -0.28979  -0.41879  -0.35388
O29     -0.47531  -0.52278  -0.36601
O30      0.42023   0.12243  -0.34828
O31      0.51654   0.03182  -0.36503
O32     -0.13138   0.29430  -0.35353
O33     -0.03685   0.48158  -0.36018
O34      0.42398   0.29485   0.35518
O35     -0.13532  -0.42398   0.35700
O36     -0.29855   0.13454   0.35698
O37      0.42545   0.28813  -0.36053
O38     -0.13068  -0.42580  -0.34774
O39     -0.29639   0.13243  -0.35985
O40     -0.28634   0.27717   0.29147
O41     -0.28487  -0.56011   0.29991
O42      0.55208   0.27926   0.28985
O43     -0.28415   0.28068  -0.30075
O44     -0.28695  -0.55818  -0.29383
O45      0.55158   0.27600  -0.29194
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD1500144 B2O3            R =  0.0046  187
#   6
#   1  3  6 12  6  2
#    3   6  12  18  24  18  18  24  30   0
#    3   6  12  18  20  20  18  22  30   0
#    3   6  11  15  17  19  24  24  32   0
#    3   6   9  12  16  22  28  33  35   0
#    3   6   8  10  16  18  30  40  36   0
#    3   6   6  12  12  16  30  42  39   0
#
#_framework_density    8.41
#
