data_PCOD1500684
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500684 R =  0.0047
Probable space group: P M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a         16.6758
_cell_length_b          4.7268
_cell_length_c         11.0860
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           873.84
_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      0.29095   0.48495   0.12265
B2      0.71786   0.49965   0.12141
B3      0.71852   0.49046   0.87665
B4      0.28823   0.51065   0.87910
B5      0.34992   0.01530  -0.19036
B6     -0.34227  -0.01220  -0.19490
B7     -0.34196   0.00229   0.19641
B8      0.35199  -0.01608   0.19608
B9      0.50529  -0.01938   0.12291
B10      0.50396  -0.01800  -0.12431
O1      0.31171   0.23315   0.17606
O2      0.31161   0.73376   0.17852
O3      0.27486   0.48766   0.00112
O4      0.69900   0.25118   0.17911
O5      0.73104   0.49367  -0.00088
O6      0.69763   0.75165   0.17524
O7      0.69719   0.23927   0.82317
O8      0.69949   0.73986   0.81992
O9      0.31161   0.27174   0.81772
O10      0.30792   0.77136   0.83280
O11      0.43220   0.00701  -0.18399
O12     -0.42458  -0.01740  -0.18586
O13     -0.42402   0.00511   0.18525
O14      0.43408  -0.01791   0.18488
O15      0.50500  -0.00805  -0.00066
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD1500684 B2O3            R =  0.0047   47
#   3
#   4  4  2
#    3   6   8  11  11  10  10   0   0   0
#    3   6  10  10  10  10  10   0   0   0
#    3   6   8  10  10  10  10   0   0   0
#
#_framework_density   11.44
#
