data_PCOD1500558
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500558 R =  0.0012
Probable space group: P M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a         10.4189
_cell_length_b         19.2155
_cell_length_c          4.7502
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           951.01
_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      0.23808   0.86785   0.02161
B2      0.75484   0.11664  -0.00587
B3      0.75898   0.87991   0.00908
B4      0.23528   0.13609  -0.00473
B5      0.36748   0.85859   0.52159
B6     -0.37577  -0.87839   0.49383
B7     -0.37043   0.86937   0.50931
B8      0.36471  -0.85633   0.49473
B9      0.00307   0.07157  -0.01645
B10      0.00432  -0.07029  -0.00621
O1      0.30101   0.85882   0.27259
O2      0.11256   0.88954   0.01959
O3      0.30254   0.85906  -0.22751
O4      0.88342   0.10117  -0.00612
O5      0.69088   0.12323   0.24484
O6      0.68887   0.12037  -0.25490
O7      0.68969   0.87649   0.25388
O8      0.88557   0.89953   0.01764
O9      0.69895   0.87173  -0.24558
O10      0.11100   0.11247  -0.00677
O11      0.29780   0.14601   0.24613
O12      0.30000   0.14422  -0.25406
O13      0.49899   0.86090   0.51917
O14     -0.50672  -0.87180   0.49066
O15      0.01503   0.00054  -0.03043
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD1500558 B2O3            R =  0.0012   47
#   3
#   4  4  2
#    3   6  11  17  25  32  36  42   0   0
#    3   6  10  17  26  32  37  42   0   0
#    3   6  12  20  26  30  36  42   0   0
#
#_framework_density   10.52
#
