data_PCOD1500124
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500124 R =  0.0057
Probable space group: P 62 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          9.0750
_cell_length_b          9.0750
_cell_length_c         13.1385
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           937.06
_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      0.59286   0.16373   0.39640
B2      0.83300   0.44828   0.07284
B3      0.54991   0.38365   0.73544
B4      0.41122   0.82695   0.39864
B5      0.16623   0.56386   0.07011
B6      0.42062   0.58920   0.73415
B7      0.17163   0.59036   0.27093
B8      0.45483   0.83422   0.59938
B9      0.39436   0.56241   0.93552
B10      0.83291   0.40405   0.27220
B11      0.56932   0.16663   0.59813
B12      0.60048   0.43361   0.93448
O1      0.72289   0.27201   0.33341
O2      0.59492   0.20821   0.49657
O3      0.49613  -0.00493   0.36990
O4      0.78692   0.40955   0.17308
O5      0.99923   0.50698   0.04531
O6      0.71638   0.43466   0.00165
O7      0.48120   0.48260   0.70804
O8      0.55889   0.27504   0.66655
O9      0.59826   0.38623   0.83481
O10      0.28367   0.70966   0.33789
O11      0.41859   0.78791   0.49896
O12      0.21536   0.59928   0.17010
O13      0.26954   0.54458   0.00168
O14      0.44739   0.71947   0.66991
O15      0.38425   0.59761   0.83480
O16      0.00277   0.49491   0.29714
O17      0.51737   1.00159   0.62577
O18      0.50037   0.50109   0.96189
#
#_symmetry_space_group_name_H-M  P 62 2 2
#_symmetry_Int_Tables_number  180
#
#   Coordination Sequence :
#
# PCOD1500124 B2O3            R =  0.0057  180
#   1
#  12
#    3   5   8  13  21  31  43  62  79  93
#
#_framework_density   12.81
#
