data_PCOD1500459
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500459 R =  0.0033
Probable space group: P 2 3
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   13
_cell_length_a         13.7872
_cell_length_b         13.7872
_cell_length_c         13.7872
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2620.76
_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      0.16326   0.16403   0.16958
B2      0.83474   0.83600   0.16153
B3      0.84212   0.16369   0.83841
B4      0.16666   0.83318   0.83219
B5     -0.00032   0.14749   0.27596
B6     -0.00108  -0.14537   0.26906
B7      0.00588   0.14728  -0.26992
B8      0.00167  -0.15005  -0.27496
B9      0.26882  -0.00176   0.14175
B10      0.27278  -0.00095  -0.14467
B11     -0.27104  -0.00023   0.14524
B12     -0.26907   0.00194  -0.14860
B13      0.14146   0.27155   0.00593
B14     -0.15176   0.27351   0.00424
B15      0.14748  -0.27690  -0.00640
B16     -0.14923  -0.27254  -0.00414
B17     -0.39886   0.00206  -0.00359
B18      0.40230   0.00429   0.00005
B19     -0.00373  -0.40195  -0.00195
B20     -0.00602   0.40115  -0.00179
B21      0.00330   0.00110  -0.39988
B22     -0.00204  -0.00339   0.40172
B23     -0.16332  -0.16463  -0.16745
B24      0.16682   0.16509  -0.15820
B25      0.16006  -0.16549   0.15628
B26     -0.16363   0.16458   0.16648
O1      0.08915   0.16573   0.23611
O2      0.22019   0.08253   0.16275
O3      0.16069   0.22770   0.09310
O4      0.91141   0.83678   0.22502
O5      0.76900   0.91069   0.16485
O6      0.83821   0.77797   0.08076
O7      0.91920   0.16567   0.77545
O8      0.77702   0.08853   0.83380
O9      0.84295   0.22168   0.91932
O10      0.08779   0.83123   0.77147
O11      0.22315   0.91518   0.83542
O12      0.17051   0.76890   0.90822
O13     -0.00716   0.08200   0.35071
O14     -0.08229   0.16882   0.22365
O15      0.00266  -0.08910   0.35124
O16      0.08276  -0.16507   0.21903
O17      0.00760   0.08655  -0.34898
O18      0.09061   0.16822  -0.22215
O19      0.00084  -0.08526  -0.35059
O20     -0.08366  -0.16821  -0.22695
O21      0.35098   0.00155   0.08540
O22      0.22382  -0.08912   0.15775
O23      0.35321  -0.00457  -0.08614
O24      0.22825   0.08680  -0.15984
O25     -0.34733   0.00542   0.08154
O26     -0.21973   0.08227   0.16711
O27     -0.34967   0.00054  -0.09006
O28     -0.22043  -0.08305  -0.16708
O29      0.07818   0.34820   0.00208
O30      0.16629   0.22473  -0.07840
O31     -0.09342   0.35424   0.00673
O32     -0.17296   0.22795   0.09030
O33      0.08199  -0.35193  -0.00844
O34      0.16213  -0.22891   0.07967
O35     -0.09020  -0.35284  -0.00407
O36     -0.16944  -0.22820  -0.09094
O37     -0.49831   0.00122  -0.00023
O38     -0.00269  -0.50033   0.01214
O39      0.00707  -0.00040  -0.49929
#
#_symmetry_space_group_name_H-M  P 2 3
#_symmetry_Int_Tables_number  195
#
#   Coordination Sequence :
#
# PCOD1500459 B2O3            R =  0.0033  195
#   3
#   8 12  6
#    3   6   9  12  18  25  36  42  51  69
#    3   6   9  12  16  23  30  41  53  64
#    3   6  10  14  16  17  26  43  62  70
#
#_framework_density    9.92
#
