data_PCOD1500313
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500313 R =  0.0042
Probable space group: P 42/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         11.1823
_cell_length_b         11.1823
_cell_length_c         17.3836
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2173.72
_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      0.50305   0.30956   0.16993
B2      0.50747   0.68720   0.17030
B3      0.70320   0.50142   0.66802
B4      0.30757   0.50379   0.67292
B5      0.50481   0.69437   0.82368
B6      0.50180   0.30290   0.81785
B7      0.30582   0.49776   0.32712
B8      0.68993   0.49300   0.32534
B9      0.29022   0.29600   0.24215
B10     -0.28717  -0.29644   0.25012
B11     -0.29109   0.28699  -0.26154
B12      0.29287  -0.28939  -0.24915
B13     -0.28524  -0.29336  -0.25161
B14      0.28944   0.29274  -0.25358
B15      0.29685  -0.29586   0.24748
B16     -0.28973   0.28630   0.24768
B17      0.49806   0.48995   0.42192
B18      0.50955   0.49464   0.91418
B19      0.50314   0.50968  -0.42112
B20      0.51098   0.49963   0.07195
B21     -0.11297  -0.12359   0.25033
B22      0.12313   0.11677   0.24621
B23      0.12378  -0.11361  -0.26049
B24     -0.12263   0.11306  -0.25155
B25      0.11471   0.12232  -0.24806
B26     -0.11315  -0.12370  -0.25640
B27     -0.11500   0.11439   0.24816
B28      0.12549  -0.12046   0.24672
O1      0.39547   0.27992   0.20293
O2      0.50594   0.39529   0.11333
O3      0.60798   0.27513   0.20451
O4      0.50994   0.60662   0.11066
O5      0.40043   0.71304   0.20541
O6      0.61290   0.71952   0.20530
O7      0.61149   0.50998   0.61579
O8      0.72878   0.39107   0.69860
O9      0.73371   0.60195   0.70908
O10      0.27421   0.39831   0.70745
O11      0.39960   0.50218   0.62085
O12      0.27601   0.61011   0.70678
O13      0.50565   0.60099   0.87492
O14      0.39851   0.72555   0.78969
O15      0.60931   0.72421   0.78693
O16      0.50481   0.38881   0.87424
O17      0.39390   0.27218   0.78556
O18      0.60579   0.27369   0.78026
O19      0.27739   0.39467   0.28820
O20      0.39058   0.49355   0.38417
O21      0.27966   0.60587   0.29353
O22      0.60274   0.49257   0.38084
O23      0.72413   0.38708   0.29194
O24      0.72233   0.59979   0.29209
O25      0.20804   0.20516   0.24571
O26     -0.19810  -0.21199   0.25143
O27     -0.21081   0.19479  -0.26710
O28      0.21366  -0.19632  -0.25424
O29     -0.19361  -0.21332  -0.24180
O30      0.19681   0.21316  -0.24796
O31      0.21247  -0.20679   0.24451
O32     -0.20233   0.20040   0.24550
O33      0.50040   0.49331   0.50074
O34      0.51018   0.49581   0.99308
O35     -0.14475  -0.00486   0.25015
O36      0.00679  -0.15180   0.24934
O37      0.00377   0.14588   0.24629
O38      0.15625  -0.00151   0.24582
O39      0.15107   0.00609  -0.25764
O40      0.00676  -0.14897  -0.25604
O41     -0.00514   0.14859  -0.24965
O42     -0.14965  -0.00665  -0.25234
#
#_symmetry_space_group_name_H-M  P 42/M M C
#_symmetry_Int_Tables_number  131
#
#   Coordination Sequence :
#
# PCOD1500313 B2O3            R =  0.0042  131
#   4
#   8  8  4  8
#    3   6   9  13  21  33  47  60  74  91
#    3   6   9  14  23  34  49  64  75  90
#    3   6  10  15  22  31  46  66  83  94
#    3   5   9  16  23  31  47  66  79  91
#
#_framework_density   12.88
#
