data_PCOD1500418
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500418 R =  0.0041
Probable space group: P 6 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         13.4966
_cell_length_b         13.4966
_cell_length_c         17.1957
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2712.68
_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      0.32603   0.66179   1.00170
B2      0.66320   0.33044   1.00202
B3      0.21382  -0.21801   1.00625
B4      0.20949   0.42841   1.00560
B5     -0.43984  -0.22292   1.00931
B6     -0.22112   0.21229   1.01153
B7     -0.21510  -0.43522   1.00925
B8      0.43004   0.21734   1.00025
B9     -0.31965  -0.00441   1.06148
B10     -0.00152  -0.32541   1.06785
B11      0.30963   0.31092   1.05971
B12      0.31175   0.00141   1.05311
B13     -0.00231   0.31989   1.06538
B14     -0.31763  -0.31989   1.05796
B15     -0.19552  -0.00108   1.18414
B16     -0.00206  -0.20652   1.19195
B17      0.19747   0.19778   1.19020
B18      0.19312  -0.00261   1.18221
B19      0.00237   0.20226   1.19112
B20     -0.19918  -0.20302   1.18434
O1      0.26459   0.54486   0.99549
O2      0.27271   0.72503   0.99300
O3      0.44335   0.71658   1.00193
O4      0.54690   0.27867   0.99236
O5      0.71515   0.26527   1.00337
O6      0.72772   0.44750   1.00534
O7      0.10207  -0.27889   1.03052
O8      0.27405  -0.10138   1.01604
O9      0.27262   0.37723   1.02344
O10      0.09375   0.37050   1.01926
O11     -0.38582  -0.10794   1.02545
O12     -0.38155  -0.28100   1.02062
O13     -0.27648   0.09535   1.01953
O14     -0.10747   0.27601   1.03050
O15     -0.09976  -0.37755   1.02410
O16     -0.27669  -0.38004   1.01802
O17      0.37297   0.27446   1.01919
O18      0.37741   0.10166   1.01334
O19     -0.27397  -0.00049   1.13352
O20     -0.00528  -0.28699   1.14120
O21      0.26813   0.26712   1.13217
O22      0.26487   0.00313   1.12360
O23      0.00427   0.27757   1.13663
O24     -0.27388  -0.27866   1.13049
O25     -0.09732   0.09968   1.20054
O26     -0.20005  -0.10340   1.19855
O27      0.09949  -0.10610   1.20096
O28     -0.10287  -0.20705   1.20470
O29      0.19418   0.09587   1.20395
O30      0.10380   0.20719   1.20985
#
#_symmetry_space_group_name_H-M  P 6 M M
#_symmetry_Int_Tables_number  183
#
#   Coordination Sequence :
#
# PCOD1500418 B2O3            R =  0.0041  183
#   4
#   2  6  6  6
#    3   6  12  15  15  18  21  27  36  36
#    3   6  10  14  17  20  23  26  30  34
#    3   6   8  12  18  20  23  26  29  33
#    3   6   7   9  13  21  25  28  29  29
#
#_framework_density    7.37
#

