data_PCOD1500181
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500181 R =  0.0028
Probable space group: P 2 3
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a          9.1424
_cell_length_b          9.1424
_cell_length_c          9.1424
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           764.16
_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      0.16112   0.16205   0.16071
B2      0.83843   0.83726   0.15984
B3      0.83740   0.16077   0.83629
B4      0.15848   0.84136   0.84106
B5      0.35008   0.00385  -0.00059
B6     -0.35021  -0.00151  -0.00191
B7     -0.00225   0.34954   0.00021
B8     -0.00914  -0.35086  -0.00794
B9      0.00148  -0.00261   0.34857
B10      0.00168   0.00075  -0.35146
O1      0.27817   0.09540   0.09410
O2      0.09185   0.27546   0.09064
O3      0.09070   0.09153   0.27308
O4      0.72593   0.91057   0.09287
O5      0.90220   0.72106   0.08942
O6      0.91200   0.90365   0.27263
O7      0.72419   0.09047   0.90557
O8      0.90790   0.27229   0.90821
O9      0.90817   0.09088   0.72368
O10      0.27101   0.90970   0.91321
O11      0.08704   0.72718   0.90731
O12      0.09445   0.91014   0.72400
O13      0.49993  -0.00241  -0.00039
O14     -0.00067   0.49937  -0.00408
O15     -0.00010  -0.00192   0.49854
#
#_symmetry_space_group_name_H-M  P 2 3
#_symmetry_Int_Tables_number  195
#
#   Coordination Sequence :
#
# PCOD1500181 B2O3            R =  0.0028  195
#   2
#   4  6
#    3   6   9  15  24  36  51  63  81 102
#    3   6  10  15  26  39  50  66  83 104
#
#_framework_density   13.09
#
