data_PCOD1500619
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500619 R =  0.0039
Probable space group: P 2/C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         20.6229
_cell_length_b         18.8949
_cell_length_c          4.7281
_cell_angle_alpha     90.000
_cell_angle_beta     105.943
_cell_angle_gamma     90.000
_cell_volume          1771.50
_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      0.50125   0.31952   0.24495
B2      0.49946   0.68031   0.74382
B3      0.50774   0.46440   0.26113
B4      0.51273  -0.46311  -0.23371
B5      0.37286   0.28550   0.03877
B6     -0.37176   0.28014   0.46748
B7     -0.37165  -0.28332  -0.02334
B8      0.37111  -0.28273   0.53365
B9     -0.32124  -0.32678  -0.45938
B10      0.31738  -0.32507   0.96742
B11      0.32018   0.32937   0.47658
B12     -0.31863   0.32307   0.03301
B13     -0.28782  -0.46716  -0.38938
B14      0.27658  -0.46221   0.88763
B15      0.27829   0.46657   0.38929
B16     -0.28398   0.46204   0.11395
O1      0.50224   0.39208   0.25455
O2      0.44215   0.28465   0.11581
O3      0.55905   0.28237   0.37313
O4      0.44034   0.71693   0.63443
O5      0.49756   0.60769   0.74684
O6      0.55919   0.71421   0.87229
O7      0.51413   0.50036   0.01829
O8      0.51641   0.50031   0.52079
O9      0.34118   0.29839   0.25438
O10      0.33842   0.29974  -0.24778
O11     -0.33650   0.29243   0.26424
O12     -0.34038   0.29330   0.75861
O13     -0.33435  -0.29530  -0.21911
O14     -0.34213  -0.29452   0.27060
O15      0.33497  -0.29615   0.73248
O16      0.34124  -0.29516   0.24074
O17     -0.30298  -0.39685  -0.44265
O18      0.28927  -0.39143   0.94018
O19      0.29287   0.39599   0.43800
O20     -0.29358   0.39075   0.06470
O21     -0.28050  -0.49438  -0.11346
O22     -0.28271  -0.50997  -0.61685
O23      0.27520  -0.49047   0.61885
O24      0.27314  -0.50549   1.11618
#
#_symmetry_space_group_name_H-M  P 2/C
#_symmetry_Int_Tables_number   13
#
#   Coordination Sequence :
#
# PCOD1500619 B2O3            R =  0.0039   13
#   4
#   4  4  4  4
#    3   6  12  18  18  16   0   0   0   0
#    3   6  11  15  19  17   0   0   0   0
#    3   6  10  15  16  19   0   0   0   0
#    3   6   9  13  17  19   0   0   0   0
#
#_framework_density    9.03
#
