data_PCOD1500277
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500277 R =  0.0032
Probable space group: P -4 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         14.6947
_cell_length_b         14.6947
_cell_length_c          4.7544
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1026.64
_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      0.12593  -0.00053   0.49234
B2      0.87012  -0.00447   0.51230
B3      0.00079   0.86949   0.48926
B4     -0.00479   0.12546   0.50722
B5      0.31243   0.00308   0.48697
B6     -0.31606  -0.00112   0.49935
B7     -0.00279  -0.31667   0.49886
B8     -0.00239   0.31208   0.51370
B9      0.40492  -0.00213  -0.01308
B10     -0.40878   0.00232  -0.00036
B11      0.00220  -0.40930  -0.00084
B12      0.00463   0.40446   0.01341
O1      0.07600   0.07846   0.50101
O2      0.21914   0.00248   0.49134
O3      0.08111  -0.08258   0.48780
O4      0.91498   0.07755   0.50815
O5      0.77704  -0.00729   0.49451
O6      0.92017  -0.08335   0.50135
O7      0.00150   0.77646   0.50646
O8     -0.00499   0.21873   0.50772
O9      0.35699  -0.00296   0.23428
O10      0.36011   0.00293   0.73457
O11     -0.36418  -0.00277   0.25224
O12     -0.36087   0.00063   0.75224
O13     -0.00299  -0.36083   0.24495
O14      0.00091  -0.36531   0.74491
O15      0.00397   0.36002   0.26706
O16      0.00503   0.35611   0.76676
O17      0.49797   0.00470  -0.00601
O18     -0.00192  -0.50248   0.00653
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Coordination Sequence :
#
# PCOD1500277 B2O3            R =  0.0032  111
#   3
#   4  4  4
#    3   5   9  17  25  33  46  63   0   0
#    3   6  10  16  24  33  42  55   0   0
#    3   6  10  16  24  33  42  51   0   0
#
#_framework_density   11.69
#
