data_PCOD1500161
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500161 R =  0.0057
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         18.5074
_cell_length_b         18.5074
_cell_length_c          6.4556
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1914.95
_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      0.80966   0.61388   0.71150
B2     -0.60605   0.19817   0.71037
B3      0.81598   0.19071   0.70372
B4      0.19492  -0.61514   0.70727
B5      0.62215   0.81006   0.70165
B6      0.19424   0.80805   0.71615
B7      0.60486   0.80105   0.28102
B8      0.19023  -0.62108   0.28742
B9      0.19293   0.81504   0.29515
B10     -0.62276   0.18917   0.29159
B11      0.81222   0.62674   0.29050
B12      0.80775   0.19720   0.28376
B13      0.62721   0.71093  -0.00677
B14     -0.70798  -0.08289   0.00423
B15      0.08736  -0.62497  -0.00643
B16     -0.62140  -0.70832  -0.00182
B17      0.72067   0.08433  -0.00631
B18     -0.08387   0.62707  -0.00049
B19      0.71245   0.62697   0.00003
B20     -0.08344  -0.70857  -0.00272
B21     -0.62627   0.08640   0.00013
B22     -0.70910  -0.62555   0.00054
B23      0.08567   0.71628   0.00573
B24      0.62811  -0.08601  -0.00522
O1      0.80671   0.61181   0.49947
O2      0.75108   0.62258   0.82252
O3      0.87826   0.62071   0.81195
O4     -0.60266   0.19891   0.49808
O5     -0.61707   0.12968   0.81971
O6     -0.61168   0.25992   0.81439
O7      0.80533   0.19792   0.49616
O8      0.75750   0.12172   0.80952
O9      0.87419   0.25798   0.81555
O10      0.18591  -0.63100   0.49845
O11      0.13004  -0.61587   0.81268
O12      0.25574  -0.62010   0.81774
O13      0.60570   0.80164   0.49335
O14      0.62415   0.74728   0.81017
O15      0.62401   0.87474   0.81054
O16      0.19844   0.80627   0.50454
O17      0.12568   0.74827   0.82042
O18      0.25556   0.87399   0.82522
O19      0.61715   0.74357   0.17525
O20      0.61363   0.86946   0.17513
O21      0.12643  -0.62188   0.17748
O22      0.25382  -0.62305   0.18264
O23      0.12678   0.75415   0.18576
O24      0.25720   0.87996   0.19051
O25     -0.62724   0.12275   0.18529
O26     -0.61836   0.25451   0.18001
O27      0.74575   0.62362   0.18757
O28      0.87370   0.62421   0.17697
O29      0.75062   0.12852   0.17483
O30      0.87635   0.25769   0.18107
O31      0.65875   0.65788  -0.00648
O32     -0.65648   0.00196  -0.00627
O33      0.00200  -0.66243  -0.00819
O34     -0.65832  -0.65988  -0.00205
O35      0.66889  -0.00046   0.00196
O36      0.00126   0.66226   0.00815
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD1500161 B2O3            R =  0.0057  191
#   2
#  12 12
#    3   5   8  11  13  16  19  21  22   0
#    3   5   8  11  13  16  19  21  23   0
#
#_framework_density   12.53
#
