data_PCOD1500627
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500627 R =  0.0025
Probable space group: P 2 2 21
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         10.0979
_cell_length_b         18.2684
_cell_length_c          4.7323
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           872.98
_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      0.47802   0.17908   0.22962
B2      0.48094   0.82070   0.75193
B3      0.53778   0.03522   0.24086
B4      0.56035  -0.03742  -0.25659
B5      0.48501   0.74707   0.25327
B6      0.49415  -0.74767  -0.26688
B7      0.50275   0.59765   0.22673
B8      0.49657  -0.59766  -0.27900
B9      0.33891   0.50014  -0.01509
B10     -0.33714   0.49929   0.48045
B11      0.06784   0.49628   0.01746
B12     -0.06658   0.50658   0.51759
O1      0.48427   0.10399   0.21914
O2      0.50585   0.21802  -0.01060
O3      0.48171   0.21263   0.48886
O4      0.46532   0.77941   0.51178
O5      0.47058   0.78764   1.01138
O6      0.53848   0.88851   0.73087
O7      0.56844  -0.00318   0.00094
O8      0.55519   0.00372   0.50132
O9      0.50091   0.67266   0.23601
O10      0.49485  -0.67265  -0.27932
O11      0.40745   0.56025   0.07851
O12      0.59619   0.55876   0.37430
O13      0.40605  -0.55902  -0.12232
O14      0.59341  -0.56020  -0.42239
O15      0.20322   0.49948  -0.00404
O16     -0.20160   0.50044   0.49613
O17      0.00911   0.50530   0.27668
O18     -0.00740   0.49746  -0.22387
#
#_symmetry_space_group_name_H-M  P 2 2 21
#_symmetry_Int_Tables_number   17
#
#   Coordination Sequence :
#
# PCOD1500627 B2O3            R =  0.0025   17
#   6
#   2  2  2  2  2  2
#    3   6  10  16  22  30  44  61   0   0
#    3   6   9  13  21  31  40  53   0   0
#    3   6  11  17  23  31  46  63   0   0
#    3   6  12  18  26  40  52  67   0   0
#    3   6  12  19  28  41  54  66   0   0
#    3   6  12  21  30  39  50  66   0   0
#
#_framework_density   13.75
#
