data_PCOD1500477
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500477 R =  0.0054
Probable space group: I M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         12.9894
_cell_length_b         12.9894
_cell_length_c         12.9894
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2191.64
_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      0.14720   0.00069   0.49052
B2      0.85799   0.00255   0.49736
B3      0.50092   0.14614  -0.00242
B4      0.50257   0.85682   0.00000
B5      0.00039   0.50280   0.14417
B6      0.00256   0.49458   0.85429
B7      0.00356   0.14651   0.49362
B8      0.00192   0.85682   0.49805
B9      0.14626   0.49941   0.00077
B10      0.85745   0.49586  -0.00188
B11      0.50502  -0.00004   0.85422
B12      0.50392   0.00327   0.14397
B13      0.64675   0.50012   0.00450
B14      0.35726   0.50277  -0.00356
B15     -0.00585   0.64623   0.49822
B16     -0.00019   0.35726   0.50060
B17      0.50058   0.00178   0.64382
B18      0.50393  -0.00087   0.35494
B19      0.50302   0.64609  -0.00431
B20      0.50159   0.35692  -0.00610
B21      0.64734  -0.00432   0.50235
B22      0.35767   0.00684   0.49695
B23     -0.00405   0.50258   0.35483
B24     -0.00210   0.50056   0.64404
O1      0.09421   0.09218   0.49182
O2      0.25244   0.00002   0.49675
O3      0.09338  -0.09026   0.49349
O4      0.75255   0.00311   0.50191
O5      0.91210   0.09339   0.49524
O6      0.91130  -0.08878   0.49714
O7      0.50262   0.09398   0.08951
O8      0.49980   0.25151  -0.00393
O9      0.50359   0.09130  -0.09276
O10      0.50484   0.75138   0.00201
O11      0.50358   0.91202   0.09023
O12      0.50352   0.90899  -0.09196
O13      0.09216   0.50367   0.09153
O14     -0.00029   0.49914   0.24952
O15     -0.09010   0.49702   0.08986
O16      0.00407   0.50408   0.74922
O17      0.09276   0.49628   0.90958
O18     -0.08906   0.49617   0.90695
O19      0.00454   0.25187   0.49733
O20      0.00100   0.75144   0.50137
O21      0.25179   0.50264   0.00099
O22      0.75201   0.49989  -0.00246
O23      0.49720  -0.00079   0.74911
O24      0.50706   0.00344   0.24947
O25      0.59332   0.59122   0.00002
O26      0.59341   0.40890   0.00043
O27      0.41106   0.59380  -0.00184
O28      0.41120   0.41179  -0.00391
O29     -0.00327   0.59529   0.40554
O30     -0.00343   0.59004   0.58777
O31     -0.00108   0.41304   0.41085
O32     -0.00136   0.40775   0.59346
O33      0.59340  -0.00116   0.59324
O34      0.41084   0.00373   0.58818
O35      0.59334  -0.00211   0.41135
O36      0.41153   0.00282   0.40606
#
#_symmetry_space_group_name_H-M  I M -3 M
#_symmetry_Int_Tables_number  229
#
#   Coordination Sequence :
#
# PCOD1500477 B2O3            R =  0.0054  229
#   1
#  24
#    3   5   8  13  21  30  39  53  68  81
#
#_framework_density   10.95
#
