data_PCOD1500249
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500249 R =  0.0054
Probable space group: P 4 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         12.9810
_cell_length_b         12.9810
_cell_length_c          6.4907
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1093.72
_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      0.50238  -0.00195   0.88289
B2      0.00859   0.50501   0.88516
B3      0.64543   0.00229   1.17399
B4     -0.64398  -0.00990   1.16948
B5      0.00964   0.65028   1.17412
B6      0.00817  -0.64010   1.17442
B7      0.85610   0.00854   1.16629
B8     -0.85437  -0.00011   1.14892
B9     -0.00277   0.85964   1.15431
B10      0.00534  -0.85093   1.16222
B11      0.49856  -0.00339   0.46112
B12      0.01279   0.50515   0.46291
O1      0.59382  -0.00008   0.98931
O2      0.50102  -0.00807   0.67189
O3      0.41114  -0.00270   0.98971
O4      0.00722   0.59623   0.99226
O5      0.01139   0.50504   0.67407
O6      0.00854   0.41370   0.99221
O7      0.75066   0.01084   1.17933
O8      0.58947   0.00214   1.35365
O9     -0.74927  -0.00290   1.16602
O10     -0.59253  -0.01023   1.35434
O11     -0.00633   0.75464   1.17465
O12      0.01081   0.59656   1.35643
O13      0.00879  -0.74561   1.17435
O14      0.01111  -0.58627   1.35644
O15      0.91267   0.09798   1.16763
O16      0.90783  -0.08371   1.16020
O17     -0.90985  -0.09009   1.15028
O18     -0.90528   0.09249   1.15852
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Coordination Sequence :
#
# PCOD1500249 B2O3            R =  0.0054   99
#   3
#   4  4  4
#    3   5   8  13  21  30  37  45  62  89
#    3   5   8  13  21  30  37  49  68  85
#    3   5   8  13  21  30  41  59  76  87
#
#_framework_density   10.97
#
