data_PCOD1500346
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500346 R =  0.0041
Probable space group: P 3 2 1
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    7
_cell_length_a         12.6367
_cell_length_b         12.6367
_cell_length_c         12.7094
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1757.61
_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      0.38717  -0.00858  -0.01529
B2      0.00071   0.39128   0.00340
B3      0.60719   0.60798  -0.00962
B4      0.60527  -0.00411  -0.01449
B5     -0.00534   0.60514   0.00494
B6     -0.60468  -0.61037   0.00752
B7      0.57056  -0.21485   0.06987
B8      0.21470   0.78154   0.07411
B9     -0.78032  -0.56528   0.07606
B10     -0.21569   0.56841  -0.08191
B11      0.78668   0.21772  -0.07464
B12     -0.56813  -0.78581  -0.07422
B13      0.33692  -0.33044   0.13936
B14     -0.33274   0.33230  -0.14020
O1      0.49420  -0.01053  -0.02496
O2      0.28637  -0.10583   0.02877
O3      0.38429   0.09551  -0.04087
O4     -0.00520   0.49669   0.00717
O5     -0.09692   0.28708  -0.03604
O6      0.10457   0.39176   0.03558
O7      0.71255   0.61390  -0.04529
O8      0.61149   0.71144   0.02905
O9      0.50542   0.49643   0.00865
O10      0.61140  -0.10157   0.02610
O11      0.71136   0.10320  -0.03431
O12      0.09722   0.70936   0.03830
O13     -0.10260   0.60985  -0.03754
O14     -0.70894  -0.61048   0.03803
O15     -0.61123  -0.71460  -0.03179
O16      0.46091  -0.26811   0.12259
O17      0.27180   0.72917   0.12688
O18     -0.72507  -0.45545   0.12845
O19     -0.27112   0.45757  -0.13264
O20      0.73308   0.27355  -0.12757
O21     -0.45690  -0.73052  -0.12423
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Coordination Sequence :
#
# PCOD1500346 B2O3            R =  0.0041  150
#   3
#   6  6  2
#    3   6   8  10  14  17  20  23  24  28
#    3   6   8  10  13  18  21  22  24  27
#    3   6   6   9  15  18  21  21  24  27
#
#_framework_density    7.97
#
