data_PCOD1500396
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500396 R =  0.0031
Probable space group: P 61 2 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         14.0131
_cell_length_b         14.0131
_cell_length_c         11.5734
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1968.15
_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      0.41808   0.82403   0.25087
B2      0.18340   0.60600   0.58734
B3      0.41121   0.59063   0.91641
B4      0.60135   0.18396   0.75351
B5      0.82304   0.41162   0.08685
B6      0.59286   0.40926   0.41519
B7      0.30041   0.59896   0.25471
B8     -0.59143  -0.29524  -0.41391
B9      0.30196  -0.29294  -0.08449
B10     -0.29537  -0.59063  -0.24496
B11      0.59806   0.30372   0.08084
B12     -0.29200   0.29854   0.41811
B13      0.40553   0.51381   0.13219
B14     -0.50670  -0.10400   0.46595
B15      0.10815  -0.39184  -0.19871
B16     -0.40206  -0.51028   0.62909
B17      0.51921   0.11042  -0.03331
B18     -0.10055   0.40861   0.29995
B19      0.50782   0.40228   0.20329
B20     -0.10438  -0.50984  -0.12712
B21     -0.39970   0.10851  -0.46160
B22     -0.50722  -0.40295  -0.29577
B23      0.11152   0.51616   0.37609
B24      0.40757  -0.10279   0.03809
O1      0.35118   0.71163   0.25351
O2      0.42775   0.87891   0.14964
O3      0.46021   0.87970   0.35250
O4      0.12912   0.55430   0.48767
O5      0.12596   0.59415   0.68744
O6      0.29568   0.65152   0.59273
O7      0.42262   0.54954   1.01967
O8      0.35508   0.64738   0.91283
O9      0.46221   0.58335   0.81838
O10      0.55796   0.12925   0.85533
O11      0.58881   0.12757   0.65253
O12      0.64999   0.29656   0.75048
O13      0.71051   0.36210   0.09092
O14      0.88067   0.42117   0.18604
O15      0.87646   0.44926  -0.01664
O16      0.54191   0.41444   0.31615
O17      0.64922   0.35264   0.41481
O18      0.58142   0.45283   0.51697
O19      0.35218   0.54718   0.20722
O20      0.19927   0.53858   0.30612
O21     -0.53555  -0.34317  -0.36753
O22     -0.53524  -0.19229  -0.46245
O23      0.19571  -0.33944  -0.12452
O24      0.35240  -0.18957  -0.03644
O25     -0.19095  -0.53410  -0.19969
O26     -0.34064  -0.53443  -0.29680
O27      0.54689   0.19761   0.03959
O28      0.53645   0.34573   0.12705
O29     -0.18779   0.34767   0.37230
O30     -0.33817   0.19522   0.46557
O31      0.44414   0.44602   0.16833
O32     -0.43824   0.00180   0.50351
O33      0.00177  -0.43669  -0.16007
O34     -0.44241  -0.44393   0.66489
O35      0.44941   0.00400   0.00149
O36      0.00564   0.44962   0.33787
#
#_symmetry_space_group_name_H-M  P 61 2 2
#_symmetry_Int_Tables_number  178
#
#   Coordination Sequence :
#
# PCOD1500396 B2O3            R =  0.0031  178
#   3
#   6  6 12
#    3   6  10  18  24  36  48  62  88 106
#    3   6  10  18  28  32  48  70  84 106
#    3   6  11  18  24  37  50  62  87 108
#
#_framework_density   12.19
#
