data_PCOD1500509
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500509 R =  0.0037
Probable space group: P 4 M M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         22.1280
_cell_length_b         22.1280
_cell_length_c          4.7222
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2312.22
_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      0.30077   0.49863   0.64289
B2      0.69756   0.49935   0.66517
B3      0.50365   0.29774   0.61519
B4      0.49412   0.69766   0.63916
B5      0.24012   0.60280   0.73271
B6     -0.24078  -0.60742   0.72383
B7     -0.60456   0.24325   0.72443
B8      0.60432  -0.24751   0.70999
B9      0.24417  -0.60844   0.72109
B10     -0.23998   0.60567   0.72046
B11     -0.61218  -0.24328   0.73117
B12      0.61084   0.24049   0.71542
B13      0.58174   0.49884   0.45861
B14     -0.58726   0.49545   0.40590
B15      0.49637   0.58277   0.42574
B16      0.49848  -0.58815   0.40178
B17     -0.24761  -0.66655   0.22537
B18      0.24308   0.66200   0.22853
B19      0.66361  -0.25296   0.21474
B20     -0.66475   0.24599   0.22890
B21     -0.24494   0.66396   0.22110
B22      0.24734  -0.66865   0.22066
B23      0.66921   0.24285   0.21783
B24     -0.67116  -0.24943   0.22879
O1      0.27689   0.55288   0.72688
O2      0.35347   0.49704   0.49102
O3      0.27426   0.44576   0.72843
O4      0.63912   0.49746   0.56888
O5      0.72611   0.55386   0.70153
O6      0.72957   0.44682   0.69882
O7      0.55849   0.27314   0.68677
O8      0.45123   0.26985   0.69821
O9      0.50079   0.35178   0.47372
O10      0.49179   0.64126   0.51899
O11      0.54877   0.72554   0.68011
O12      0.44183   0.72648   0.71698
O13      0.23348   0.63566   0.48802
O14      0.22861   0.63023   0.98816
O15     -0.23488  -0.64317   0.48790
O16     -0.23545  -0.63306   0.98732
O17     -0.63856   0.23338   0.48565
O18     -0.63140   0.23948   0.98589
O19      0.63924  -0.23843   0.47339
O20      0.63040  -0.24376   0.97320
O21      0.23653  -0.63795   0.46802
O22      0.23618  -0.64023   0.96766
O23     -0.23133   0.64017   0.48219
O24     -0.23110   0.63147   0.98202
O25     -0.64673  -0.23820   0.49071
O26     -0.63880  -0.23460   0.99085
O27      0.64541   0.22949   0.47962
O28      0.63537   0.23189   0.97969
O29      0.55034   0.55246   0.45304
O30      0.55030   0.44595   0.41980
O31     -0.55508   0.54862   0.39548
O32     -0.55588   0.44188   0.40935
O33     -0.28375  -0.71678   0.20247
O34      0.28195   0.71017   0.20821
O35      0.71275  -0.29081   0.20374
O36     -0.71554   0.28163   0.22437
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Coordination Sequence :
#
# PCOD1500509 B2O3            R =  0.0037   99
#   4
#   4  8  4  8
#    3   6  11  15  20  22  24   0   0   0
#    3   6  11  15  20  24  26   0   0   0
#    3   5   9  14  18  22  24   0   0   0
#    3   6  10  15  20  25  27   0   0   0
#
#_framework_density   10.38
#
