data_PCOD1500421
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500421 R =  0.0016
Probable space group: P 63 M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         14.7110
_cell_length_b         14.7110
_cell_length_c          4.7426
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           888.86
_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      0.23728   0.94598   0.64306
B2      0.05294   0.29223   0.64256
B3      0.70678   0.76058   0.64132
B4      0.76415   0.05206   0.14294
B5      0.94635   0.70687   0.14208
B6      0.28849   0.23437   0.14198
B7      0.05209   0.76054   0.64146
B8      0.70728   0.94565   0.64179
B9      0.23579   0.28755   0.64243
B10      0.94749   0.23938   0.14329
B11      0.29289   0.05179   0.14200
B12      0.76290   0.71050   0.14304
O1      0.15071   0.84727   0.64598
O2      0.27304   0.99787   0.39140
O3      0.27622   0.99909   0.89163
O4      0.15093   0.30251   0.64634
O5      0.00176   0.27796   0.39058
O6     -0.00119   0.27512   0.89077
O7      0.69224   0.84579   0.64026
O8      0.72376   0.72483   0.39087
O9      0.72909   0.72851   0.89080
O10      0.84969   0.15144   0.14783
O11      0.72495  -0.00104   0.39171
O12      0.72943   0.00001  -0.10902
O13      0.84826   0.69629   0.14846
O14      1.00111   0.72381   0.38914
O15      0.99760   0.72365  -0.11087
O16      0.27060   0.27013   0.39104
O17      0.30552   0.15073   0.14294
O18      0.27334   0.27110  -0.10921
#
#_symmetry_space_group_name_H-M  P 63 M C
#_symmetry_Int_Tables_number  186
#
#   Coordination Sequence :
#
# PCOD1500421 B2O3            R =  0.0016  186
#   1
#  12
#    3   6   9  12  15  14  12   0   0   0
#
#_framework_density   13.50
#
