data_PCOD1501653
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501653 R =  0.0053
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         14.3995
_cell_length_b         14.3995
_cell_length_c          4.3553
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           782.07
_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      0.41801   0.11605   0.49096
B2      0.88494   0.29767   0.51180
B3      0.71617   0.58985   0.53340
B4      0.89352   0.59836   0.50955
B5      0.70760   0.12477   0.49966
B6      0.41177   0.29003   0.48341
B7      0.35945   0.33207  -0.01476
B8     -0.32511   0.03147  -0.00961
B9     -0.01670  -0.35860   0.02461
B10     -0.32933  -0.36247   0.05835
B11     -0.02073   0.33027   0.01118
B12      0.36309   0.02355  -0.01365
B13      0.00678  -0.17549   0.01547
B14      0.17945   0.17983   0.02270
B15     -0.17298  -0.00210   0.00316
B16      0.18118   0.00210   0.01934
B17     -0.17525  -0.17841   0.01072
B18      0.00553   0.17559   0.02031
O1      0.42008   0.20615   0.60116
O2      0.42895   0.10493   0.18243
O3      0.39489   0.03206   0.68463
O4      0.78841   0.21826   0.62087
O5      0.89872   0.31926   0.20327
O6      0.97141   0.34834   0.70471
O7      0.81191   0.61228   0.40420
O8      0.63993   0.58966   0.34313
O9      0.70383   0.58986   0.84483
O10      0.96854   0.59824   0.31514
O11      0.90180   0.58553   0.81789
O12      0.69317   0.11323   0.18775
O13      0.64908   0.03917   0.69097
O14      0.42455   0.31336   0.17563
O15      0.38535   0.34823   0.67808
O16      0.25297   0.28667   0.06310
O17     -0.27794  -0.02920   0.04872
O18      0.04132  -0.24874   0.00482
O19     -0.28196  -0.25252   0.05032
O20      0.03519   0.27960   0.09152
O21      0.25517  -0.03102   0.04951
O22      0.07713  -0.07051  -0.05737
O23     -0.10115  -0.21150   0.01287
O24      0.21709   0.10966  -0.00862
O25      0.08045   0.15236  -0.09370
O26     -0.14866  -0.07817  -0.09290
O27     -0.09241   0.09409   0.11274
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     6m     0.3903   0.1174   0.5000
#    2     6l     0.3660   0.3493   0.0000
#    3     6l    -0.0087  -0.1795   0.0000
#
#   Coordination Sequence :
#
# PCOD1501653 B2O3            R =  0.0053  187
#   3
#   6  6  6
#    3   6   8  12  17  20  19   0   0   0
#    3   6  10  13  17  18  18   0   0   0
#    3   6   9  13  16  18  18   0   0   0
#
#_framework_density   23.02
#
