data_PCOD1500457
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500457 R =  0.0048
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         14.3422
_cell_length_b         14.3422
_cell_length_c          7.8827
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1404.22
_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      0.09649   0.19506   0.92511
B2      0.80315   0.90387   0.92132
B3      0.10005   0.89833   0.92217
B4      0.90521   0.80931   0.42236
B5      0.19350   0.09658   0.42638
B6      0.89999   0.09277   0.42040
B7      0.18403   0.09344   0.08272
B8      0.90447   0.81571   0.07949
B9      0.90287   0.09684   0.07588
B10      0.80515   0.90217   0.57847
B11      0.09179   0.18733   0.58029
B12      0.09726   0.90294   0.57832
O1      0.10312   0.20606   0.75188
O2      0.16454   0.16896   1.00861
O3     -0.00059   0.16690   1.00036
O4      0.78442   0.89339   0.74958
O5      0.83089   0.83582   1.00045
O6      0.83451   1.00191   0.99484
O7      0.10408   0.88959   0.74938
O8      0.19155   0.96703   1.00991
O9      0.00233   0.84954   1.00320
O10      0.89373   0.79313   0.25011
O11      0.83751   0.83593   0.50554
O12      1.00239   0.83608   0.49580
O13      0.20595   0.10047   0.25314
O14      0.16246   0.16386   0.49953
O15      0.16613   0.00135   0.50707
O16      0.89299   0.10301   0.24834
O17      0.99528   0.15888   0.50259
O18      0.83011  -0.00347   0.49652
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD1500457 B2O3            R =  0.0048  194
#   1
#  12
#    3   6   8   8   7   6   6   6   6   0
#
#_framework_density    8.55
#
