data_PCOD1500158
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500158 R =  0.0041
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         12.3017
_cell_length_b         12.3017
_cell_length_c         19.6425
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2574.30
_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      0.33448   0.66968   0.50197
B2      0.66964   0.33488   0.49864
B3      0.20539   0.41239   0.49634
B4     -0.40805  -0.20095   0.50548
B5      0.21020  -0.19735   0.50455
B6     -0.21119  -0.40894   0.49771
B7      0.41289   0.21183   0.50006
B8     -0.21413   0.19462   0.50034
B9     -0.12105  -0.25589   0.60860
B10      0.25169   0.13153   0.60760
B11     -0.12219   0.12645   0.60835
B12      0.12921   0.25962   0.60813
B13     -0.24552  -0.12745   0.61055
B14      0.12821  -0.12160   0.61242
B15     -0.25583  -0.11790  -0.60632
B16      0.12594   0.25370  -0.61067
B17      0.12672  -0.11842  -0.60193
B18      0.25762   0.13349  -0.60842
B19     -0.12901  -0.24309  -0.60543
B20     -0.12792   0.13038  -0.61060
O1      0.26912   0.54107   0.49851
O2      0.27107   0.73494   0.50315
O3      0.46325   0.73303   0.50389
O4      0.54148   0.27654   0.50313
O5      0.72864   0.26568   0.50338
O6      0.73911   0.46340   0.49755
O7      0.16800   0.34503   0.55577
O8      0.17391   0.35170   0.43475
O9     -0.34565  -0.17746   0.56646
O10     -0.34109  -0.15740   0.44612
O11      0.18290  -0.16273   0.56574
O12      0.17258  -0.16811   0.44489
O13     -0.16359  -0.34303   0.55710
O14     -0.18259  -0.34562   0.43689
O15      0.34329   0.17138   0.55861
O16      0.35363   0.18623   0.43815
O17     -0.17022   0.17044   0.55934
O18     -0.17107   0.17814   0.43905
O19     -0.18507  -0.19380   0.62308
O20      0.00325  -0.19935   0.62703
O21      0.20070   0.20554   0.62321
O22      0.18195   0.00562   0.62222
O23      0.00342   0.19592   0.62383
O24     -0.18372  -0.00013   0.62184
O25     -0.19593  -0.18416  -0.62071
O26     -0.19990   0.00532  -0.62691
O27      0.19416   0.19554  -0.62449
O28     -0.00095   0.18995  -0.62310
O29      0.19887   0.00605  -0.61909
O30     -0.00071  -0.17748  -0.61257
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD1500158 B2O3            R =  0.0041  191
#   3
#   2  6 12
#    3   6  12  18  15  12  21  30  36   0
#    3   6  10  14  17  18  21  28  34   0
#    3   6   9  13  18  24  27  25  24   0
#
#_framework_density    7.77
#
