data_PCOD1500427
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500427 R =  0.0030
Probable space group: P -6 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         19.6071
_cell_length_b         19.6071
_cell_length_c          4.7402
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1578.17
_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      0.00050   0.00133   0.50782
B2      0.13821  -0.00276   0.49642
B3     -0.00219   0.13972   0.50354
B4     -0.13869  -0.13897   0.49052
B5     -0.27643  -0.13525   0.50796
B6      0.13188  -0.14570   0.51013
B7      0.14140   0.27419   0.50877
B8     -0.12027  -0.26824   0.49472
B9     -0.14870   0.12475   0.49888
B10      0.27322   0.14069   0.50408
B11      0.21610   0.29649   0.00859
B12     -0.30212  -0.08594   0.00576
B13      0.08593  -0.22109   0.00822
B14      0.29426   0.21522   0.00338
B15     -0.07203  -0.29684  -0.00571
B16     -0.22338   0.07351  -0.00075
O1      0.06980   0.00019   0.50025
O2      0.00136   0.07166   0.49781
O3     -0.06987  -0.06802   0.49480
O4      0.13542  -0.07397   0.50927
O5      0.20938   0.06584   0.50839
O6      0.06603   0.21125   0.50452
O7     -0.07357   0.13663   0.49361
O8     -0.20950  -0.14098   0.50828
O9     -0.13647  -0.20776   0.49884
O10     -0.30202  -0.11987   0.25898
O11     -0.30395  -0.12360   0.75933
O12      0.11924  -0.18597   0.26115
O13      0.12261  -0.18427   0.76139
O14      0.18256   0.29880   0.26014
O15      0.18091   0.29845   0.76067
O16     -0.10694  -0.29357   0.24154
O17     -0.10543  -0.29477   0.74208
O18     -0.19018   0.10939   0.25131
O19     -0.18769   0.11048   0.75162
O20      0.29583   0.18006   0.25168
O21      0.29755   0.18254   0.75125
O22      0.26715   0.26769   0.00568
O23     -0.27471  -0.00634  -0.00227
O24      0.00651  -0.27439   0.00115
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD1500427 B2O3            R =  0.0030  189
#   4
#   1  3  6  6
#    3   6  12  12  18  14  18   0   0   0
#    3   6  12  14  18  14  18   0   0   0
#    3   6  11  15  18  16  16   0   0   0
#    3   6  10  13  20  17  16   0   0   0
#
#_framework_density   10.14
#
