data_PCOD1501660
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501660 R =  0.0040
Probable space group: P -6 C 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         13.5824
_cell_length_b         13.5824
_cell_length_c          7.1957
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1149.63
_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      0.38753   0.11859   0.08624
B2      0.88487   0.27865   0.06213
B3      0.71671   0.59979   0.07107
B4      0.40276   0.11172   0.42809
B5      0.88137   0.27277   0.40863
B6      0.72260   0.60915   0.41534
B7      0.88472   0.60848   0.57108
B8      0.71548   0.11609   0.56337
B9      0.39697   0.27716   0.57657
B10      0.87709   0.59889   0.92022
B11      0.71746   0.11915   0.90268
B12      0.38930   0.28171   0.92190
B13      0.19367   0.18947   0.48724
B14     -0.18187   0.00267   0.53017
B15      0.00597  -0.18429   0.49227
B16      0.18197   0.18253   0.02446
B17     -0.19063  -0.00032  -0.01432
B18     -0.00680  -0.19464   0.00415
B19     -0.18921  -0.18830   1.01795
B20     -0.00160   0.18534   1.00714
B21      0.17954  -0.00558   1.00602
B22     -0.18437  -0.18561  -0.47266
B23      0.00295   0.18750  -0.50684
B24      0.19572  -0.00031  -0.52369
O1      0.43265   0.10489   0.24849
O2      0.43643   0.22358   0.00381
O3      0.29315   0.02837   0.00955
O4      0.89739   0.32318   0.23761
O5      0.78053   0.22618  -0.02320
O6      0.97303   0.27051  -0.01488
O7      0.67122   0.56954   0.24631
O8      0.76835   0.54594  -0.01075
O9      0.73179   0.69893  -0.00517
O10      0.44515   0.21651   0.50977
O11      0.30538   0.02273   0.50061
O12      0.77534   0.22291   0.48740
O13      0.96814   0.26649   0.49400
O14      0.77773   0.55881   0.49633
O15      0.73084   0.70572   0.48991
O16      0.89874   0.57515   0.74438
O17      0.97222   0.70230   0.48860
O18      0.66526   0.10531   0.73367
O19      0.73579   0.03170   0.50447
O20      0.42626   0.32709   0.74847
O21      0.30636   0.27233   0.48364
O22      0.95960   0.69204   1.01252
O23      0.72894   0.03220   0.97517
O24      0.28981   0.26990   0.99021
O25      0.11496   0.22173   0.52698
O26      0.16574   0.07911   0.52154
O27     -0.21232  -0.10603   0.58210
O28     -0.07348   0.07423   0.46796
O29     -0.07407  -0.15104   0.48020
O30      0.11363  -0.10905   0.43074
O31      0.10117   0.20866   0.07992
O32      0.14925   0.07441  -0.03432
O33     -0.22414  -0.11007   0.03577
O34     -0.07839   0.07661  -0.04705
O35     -0.07941  -0.15816   0.06155
O36      0.10428  -0.11730  -0.03530
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1    12l     0.4057   0.1280   0.0858
#    2    12l     0.1835   0.1869   0.4862
#
#   Coordination Sequence :
#
# PCOD1501660 B2O3            R =  0.0040  188
#   2
#  12 12
#    3   5   8  12  14  14  13  12  12   0
#    3   5   7  10  12  12  12  12  12   0
#
#_framework_density   20.88
#
