data_PCOD1500097
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500097 R =  0.0051
Probable space group: P -3 1 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         10.8266
_cell_length_b         10.8266
_cell_length_c         12.7086
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1290.07
_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      0.33382   0.66457   0.66524
B2      0.32980   0.66736   0.32699
B3      0.65958   0.33111   0.33692
B4      0.65949   0.33289   0.68203
B5      0.14080   0.40671   0.39636
B6     -0.41564  -0.26543   0.40274
B7      0.26395  -0.14429   0.41020
B8     -0.41276  -0.14032  -0.41060
B9      0.26790   0.40883  -0.41884
B10      0.13822  -0.27621  -0.40599
B11     -0.15117  -0.41471  -0.39630
B12      0.40595   0.25869  -0.39617
B13     -0.26987   0.14824  -0.40529
B14      0.40493   0.14374   0.41197
B15     -0.27407  -0.41234   0.41807
B16     -0.14659   0.26465   0.40756
O1      0.29900   0.52755   0.63980
O2      0.22866   0.69993   0.65570
O3      0.47281   0.77132   0.65143
O4      0.21870   0.53031   0.33976
O5      0.30525   0.77763   0.34951
O6      0.46639   0.69185   0.34009
O7      0.51991   0.22525   0.34819
O8      0.76481   0.29658   0.35101
O9      0.69329   0.46890   0.35895
O10      0.51938   0.29859   0.67094
O11      0.69432   0.23105   0.65484
O12      0.76252   0.47361   0.66872
O13     -0.00436   0.32943   0.38244
O14      0.19952   0.38719   0.48626
O15     -0.33750  -0.33319   0.39427
O16     -0.40095  -0.18698   0.49136
O17      0.32507  -0.00026   0.39289
O18      0.18916  -0.20301   0.50130
O19     -0.34001   0.00336  -0.39006
O20      0.33061   0.32989  -0.39249
O21     -0.00596  -0.35421  -0.38842
O22     -0.20809  -0.39358  -0.48642
O23      0.40378   0.19132  -0.48817
O24     -0.18920   0.20536  -0.49427
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD1500097 B2O3            R =  0.0051  162
#   2
#   4 12
#    3   6  10  12  15  21  24  24  27  33
#    3   6  10  13  16  20  23  25  28  32
#
#_framework_density   12.40
#
