data_PCOD1500145
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500145 R =  0.0021
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   11
_cell_length_a         20.9511
_cell_length_b         20.9511
_cell_length_c          4.7506
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1805.90
_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      0.33320   0.66436   0.51879
B2      0.24484  -0.27589   0.50807
B3      0.27088   0.51585   0.49743
B4     -0.51774  -0.25023   0.48834
B5      0.21975  -0.22941   0.00656
B6      0.24109   0.44329  -0.00248
B7     -0.44565  -0.20224  -0.01182
B8      0.15159  -0.14741   0.00730
B9      0.14651   0.29525  -0.00494
B10     -0.29628  -0.14497   0.00046
B11      0.24415   0.00005   0.00241
B12     -0.00213   0.23956  -0.00963
B13     -0.24680  -0.24275  -0.00757
B14      0.00244  -0.23852  -0.00562
B15     -0.23819   0.00313  -0.00130
B16      0.23952   0.24072   0.01140
B17      0.27663   0.07302   0.50195
B18     -0.07650   0.20444   0.49048
B19     -0.20292  -0.27136   0.49076
B20     -0.07030  -0.26770   0.49481
B21     -0.20681   0.07600   0.49868
B22      0.27508   0.20307   0.51158
O1      0.29213   0.58927   0.48937
O2      0.29912   0.70566   0.50909
O3      0.40845   0.69865   0.49225
O4      0.22349  -0.25942   0.25848
O5      0.22137  -0.26255   0.75930
O6      0.26380   0.47842   0.25201
O7      0.26574   0.48281   0.75228
O8     -0.48386  -0.21997   0.23710
O9     -0.48273  -0.21895   0.73679
O10      0.19200  -0.18240   0.00221
O11      0.18594   0.37092  -0.01162
O12     -0.37178  -0.17940  -0.00996
O13      0.18771  -0.07183   0.00442
O14      0.07624  -0.18735  -0.00878
O15      0.07087   0.25902  -0.00308
O16      0.18323   0.25642   0.00497
O17     -0.26201  -0.18622  -0.00008
O18     -0.25578  -0.06939  -0.00195
O19      0.26943   0.03781   0.25073
O20      0.26857   0.03648  -0.24920
O21     -0.04053   0.22699   0.23725
O22     -0.03729   0.22887  -0.26344
O23     -0.23288  -0.26779   0.23856
O24     -0.23212  -0.26413  -0.26078
O25     -0.03434  -0.26128   0.24600
O26     -0.03567  -0.26255  -0.25406
O27     -0.23134   0.03841   0.24933
O28     -0.23127   0.03889  -0.25120
O29      0.26479   0.23094   0.26500
O30      0.26611   0.22903  -0.23527
O31      0.27975   0.14004   0.50470
O32     -0.14742   0.14622   0.49646
O33     -0.13799  -0.27251   0.49308
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD1500145 B2O3            R =  0.0021  187
#   6
#   1  3  3  3  6  6
#    3   6  12  20  30  38  48  56   0   0
#    3   6  12  18  26  36  44  60   0   0
#    3   6  12  18  24  34  48  60   0   0
#    3   6  12  18  24  34  48  52   0   0
#    3   6  11  15  23  31  40  50   0   0
#    3   6  10  16  22  30  40  44   0   0
#
