data_PCOD1500276
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500276 R =  0.0049
Probable space group: P -4 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         12.5388
_cell_length_b         12.5388
_cell_length_c          9.6445
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1516.32
_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      0.24863   0.39796   0.84754
B2      0.75004   0.60392   0.84668
B3      0.39793   0.75260   0.17090
B4      0.60632   0.24574   0.15331
B5      0.75827   0.39009   0.16270
B6      0.24795   0.60296   0.17201
B7      0.60198   0.75246   0.84578
B8      0.39325   0.24495   0.83469
B9      0.11051   0.50077   0.00860
B10     -0.10765   0.49789  -0.00030
B11      0.49841  -0.10955   0.00629
B12      0.50001   0.10836  -0.00680
B13      0.31781   0.53158   0.64208
B14     -0.32474  -0.52570   0.63959
B15      0.52973  -0.32935  -0.63023
B16     -0.52512   0.31864  -0.64033
B17     -0.31941   0.52020  -0.63229
B18      0.32210  -0.53271  -0.62747
B19     -0.53165  -0.31663   0.63948
B20      0.52594   0.32059   0.63124
O1      0.30858   0.30830   0.87204
O2      0.28411   0.47094   0.75205
O3      0.16651   0.42601   0.93434
O4      0.68972   0.69195   0.87876
O5      0.71425   0.53491   0.74656
O6      0.83302   0.57297   0.93059
O7      0.31064   0.68999   0.14338
O8      0.42513   0.83395   0.08216
O9      0.47087   0.71818   0.26720
O10      0.69654   0.30408   0.12560
O11      0.57512   0.16578   0.06493
O12      0.53624   0.28122   0.25244
O13      0.84031   0.42290   0.07844
O14      0.72263   0.45698   0.26547
O15      0.16612   0.57486   0.08469
O16      0.27863   0.53276   0.27353
O17      0.53183   0.71588   0.74752
O18      0.57253   0.83635   0.92879
O19      0.46109   0.27917   0.73237
O20      0.42395   0.16193   0.91840
O21      0.00143   0.50470   0.00231
O22      0.49605  -0.00041   0.00535
O23      0.38285   0.61784   0.66585
O24      0.30886   0.49155   0.51025
O25     -0.40084  -0.60214   0.66447
O26     -0.29906  -0.50191   0.50462
O27      0.60307  -0.40641  -0.66423
O28      0.50624  -0.30955  -0.49373
O29     -0.49509   0.29917  -0.50566
O30     -0.60396   0.39204  -0.66537
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Coordination Sequence :
#
# PCOD1500276 B2O3            R =  0.0049  111
#   3
#   8  4  8
#    3   6  11  16  23  34  45  59  82 104
#    3   6  12  20  26  31  46  67  82 100
#    3   6  10  14  21  34  52  70  83  95
#
#_framework_density   13.19
#
