data_PCOD1500617
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500617 R =  0.0040
Probable space group: C 2/M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         13.6822
_cell_length_b         10.8242
_cell_length_c          9.5080
_cell_angle_alpha     90.000
_cell_angle_beta     111.422
_cell_angle_gamma     90.000
_cell_volume          1310.84
_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      0.01038   0.36833   0.52623
B2      0.00833   0.62146   0.51913
B3      0.50444   0.86922   0.50550
B4      0.50210   0.12266   0.50203
B5      0.14213   0.22758   0.43644
B6     -0.13678   0.22906  -0.41670
B7     -0.13737  -0.22938  -0.43663
B8      0.13965  -0.22584   0.44249
B9      0.65086   0.72540   0.45321
B10      0.35096   0.72795  -0.45427
B11      0.35225   0.27302  -0.46289
B12      0.65217   0.27278   0.47039
B13      0.06203   0.00228   0.42680
B14     -0.05686   0.00088  -0.39837
B15      0.56526   0.50090   0.42476
B16      0.42897   0.50250  -0.42474
O1      0.01234   0.49504   0.52605
O2      0.08639   0.30412   0.49477
O3     -0.07213   0.30803   0.54491
O4      0.07932   0.68683   0.47750
O5     -0.06710   0.68331   0.55475
O6      0.58708   0.80875   0.48722
O7      0.50071   0.99593   0.50362
O8      0.42149   0.80349   0.51552
O9      0.58545   0.18375   0.48635
O10      0.42332   0.18844   0.52457
O11      0.10566   0.10917   0.39786
O12      0.24673   0.25049   0.46845
O13     -0.10593   0.10829  -0.38403
O14     -0.24152   0.25711  -0.45897
O15     -0.10397  -0.11062  -0.39499
O16     -0.24311  -0.25319  -0.49850
O17      0.09933  -0.10962   0.39991
O18      0.24605  -0.24322   0.48863
O19      0.61411   0.60801   0.40924
O20      0.38090   0.60936  -0.40605
O21      0.38521   0.39042  -0.41295
O22      0.61390   0.38959   0.42651
O23      0.01557   0.00597   0.53282
O24      0.49057   0.50794   0.48934
#
#_symmetry_space_group_name_H-M  C 2/M
#_symmetry_Int_Tables_number   12
#
#   Coordination Sequence :
#
# PCOD1500617 B2O3            R =  0.0040   12
#   3
#   4  8  4
#    3   6  10  13  14  19  24  24  27  32
#    3   6  10  12  16  19  21  26  28  31
#    3   6   8  14  16  17  22  25  30  32
#
#_framework_density   12.21
#
