data_PCOD1501179
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501179 R =  0.0031
Probable space group: P 4/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         10.7629
_cell_length_b         10.7629
_cell_length_c          5.8493
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           677.59
_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      0.87885   0.70928   0.80538
B2      0.11874   0.27880   0.78231
B3      0.27243   0.88111   0.80600
B4      0.72554   0.11504   0.78782
B5      0.11458   0.72139   0.23321
B6      0.88316   0.28579   0.21019
B7      0.71938   0.88544   0.21431
B8      0.27549   0.11566   0.20899
B9      0.11723   0.28639   0.20550
B10      0.87928   0.71749   0.22685
B11      0.72093   0.12045   0.20985
B12      0.27470   0.88282   0.23755
B13      0.88415   0.28198   0.78445
B14      0.11425   0.71819   0.80492
B15      0.28174   0.11284   0.78524
B16      0.72304   0.87854   0.79146
O1      0.79177   0.78300   0.70084
O2      0.99688   0.70631   0.71668
O3      0.85732   0.66220   1.01953
O4      0.20429   0.19923   0.68915
O5      0.00118   0.28452   0.69157
O6      0.13954   0.33344   0.99098
O7      0.20112   0.79235   0.70056
O8      0.28648   0.99414   0.70112
O9      0.31808   0.85963   1.02147
O10      0.79540   0.20678   0.68827
O11      0.73219  -0.00365   0.70350
O12      0.67158   0.13818   0.99609
O13      0.19916   0.79673   0.34060
O14     -0.00383   0.71388   0.31958
O15      0.13884   0.67371   0.02035
O16      0.79656   0.20835   0.30686
O17      1.00074   0.29289   0.29957
O18      0.86239   0.33296  -0.00409
O19      0.79194   0.79659   0.31609
O20      0.71753   1.00343   0.30286
O21      0.66936   0.86314   0.00261
O22      0.20404   0.20883   0.30056
O23      0.27886   0.00269   0.31690
O24      0.32981   0.13340  -0.00070
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1    16u     0.8835   0.7137   0.7716
#
#   Coordination Sequence :
#
# PCOD1501179 B2O3            R =  0.0031  123
#   1
#  16
#    3   4   4   3   1   0   0   0   0   0
#
#_framework_density   23.61
#
