data_PCOD1502155
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502155 R =  0.0046
Probable space group: P 42 M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         13.2519
_cell_length_b         13.2519
_cell_length_c          6.2971
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1105.86
_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      0.80297  -0.00035   0.40110
B2      0.18600  -0.00329   0.39321
B3     -0.00089   0.80739   0.89897
B4     -0.00709   0.18845   0.90880
B5      0.76933   0.11668   0.71633
B6     -0.78239  -0.11885   0.69911
B7     -0.12152   0.77533   1.20575
B8      0.11104  -0.77988   1.21324
B9      0.77275  -0.11529   0.70856
B10     -0.78279   0.11178   0.70737
B11     -0.11675  -0.77727   1.22508
B12      0.11233   0.77520   1.21182
B13      0.09763   0.58849   1.19906
B14     -0.08448  -0.59211   1.24697
B15     -0.59703   0.08606   1.73134
B16      0.58765  -0.09898   1.72617
B17      0.10229  -0.59398   1.19928
B18     -0.09050   0.58933   1.20671
B19     -0.59601  -0.10315   1.70658
B20      0.58620   0.09036   1.74918
B21      0.16581  -0.00352  -0.00827
B22     -0.16950   0.00158  -0.00687
B23     -0.00240   0.16713   0.50686
B24     -0.00707  -0.17430   0.49237
O1      0.79436   0.08792   0.51396
O2      0.80233  -0.09101   0.50621
O3      0.78320   0.00093   0.18727
O4      0.21467  -0.00287   0.18401
O5      0.18306  -0.09335   0.50055
O6      0.18710   0.08489   0.50683
O7     -0.08786   0.81451   1.01716
O8      0.08937   0.80015   1.00599
O9     -0.00235   0.85190   0.70247
O10     -0.00629   0.21588   0.69883
O11      0.08224   0.18413   1.01836
O12     -0.09571   0.19342   1.02121
O13      0.67247   0.14728   0.76018
O14      0.83187   0.09071   0.88152
O15     -0.68549  -0.15445   0.72219
O16     -0.83587  -0.09165   0.87665
O17     -0.14798   0.67521   1.21389
O18     -0.09896   0.82459   1.39153
O19      0.15055  -0.68431   1.22941
O20      0.08661  -0.83161   1.39508
O21      0.67685  -0.15087   0.74281
O22      0.83125  -0.08649   0.87761
O23     -0.68473   0.14116   0.73921
O24     -0.84032   0.08549   0.87983
O25     -0.14078  -0.67843   1.26632
O26     -0.08998  -0.83916   1.39055
O27      0.14140   0.67805   1.25730
O28      0.07921   0.83612   1.37337
O29      0.00267   0.58984   1.11247
O30      0.14631   0.49842   1.23245
O31      0.00364  -0.59602   1.13258
O32     -0.12954  -0.50022   1.27974
O33     -0.59727  -0.00589   1.63134
O34     -0.50732   0.13320   1.77529
O35      0.59053  -0.00181   1.65025
O36      0.49625  -0.14709   1.74196
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Starting Wyckoff positions:
#
#    1     4d     0.7583   0.0000   0.3886
#    2     8f     0.7938   0.1060   0.7018
#    3     8f     0.0942   0.5877   1.2122
#    4     4d     0.1604   0.0000   0.0048
#
#   Coordination Sequence :
#
# PCOD1502155 B2O3            R =  0.0046  105
#   3
#   8  8  8
#    3   5   6   7   9   9   8   8   8   0
#    3   5   6   9   8   8   8   8   8   0
#    3   5   5   6  10   8   6  10   8   0
#
#_framework_density   21.70
#
