data_PCOD1501583
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501583 R =  0.0042
Probable space group: P 65 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         14.0143
_cell_length_b         14.0143
_cell_length_c          4.7334
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           805.10
_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      0.28883   0.18496   0.13467
B2      0.82458   0.12352   0.84086
B3      0.86803   0.68474   0.50608
B4      0.70425   0.81290   0.67540
B5      0.19232   0.88506   0.35685
B6      0.13487   0.32289   0.02539
B7      0.17062   0.29938   0.52084
B8      0.14405   0.83981   0.84758
B9      0.69527   0.86169   0.18289
B10      0.80666   0.68442   1.00960
B11      0.87020   0.17115   0.33710
B12      0.30980   0.14268   0.64010
B13      0.49837   0.18085  -0.20103
B14     -0.17180   0.32362  -0.51737
B15     -0.33513  -0.49876   0.17993
B16     -0.48957  -0.15832   0.33248
B17      0.17846  -0.32118  -0.05264
B18      0.31888   0.49568  -0.42659
B19      0.17293   0.50412  -0.14750
B20      0.33163  -0.17216   0.20069
B21     -0.49475  -0.32348   0.56116
B22     -0.16085  -0.49768   0.36594
B23     -0.32356   0.17913   0.75684
B24      0.48413   0.33036   0.06836
O1      0.25454   0.13950   0.39781
O2      0.37362   0.29145   0.10803
O3      0.25721   0.12012  -0.10317
O4      0.88136   0.13416   0.59609
O5      0.72416   0.11802   0.82969
O6      0.86607   0.11466   1.09574
O7      0.85649   0.72752   0.75541
O8      0.86215   0.73066   0.25565
O9      0.89102   0.60064   0.50761
O10      0.74979   0.87038   0.43060
O11      0.74442   0.86311   0.93118
O12      0.60915   0.71265   0.66474
O13      0.14056   0.88894   0.59972
O14      0.26364   0.84504   0.37536
O15      0.15000   0.89036   0.09986
O16      0.12033   0.26131   0.26382
O17      0.16952   0.43279   0.05596
O18      0.10915   0.27430  -0.23620
O19      0.27733   0.38531   0.52468
O20      0.13094   0.73623   0.84163
O21      0.60628   0.87741   0.18327
O22      0.70225   0.59493   1.02018
O23      0.83705   0.24790   0.31771
O24      0.41063   0.14936   0.61995
O25      0.51989   0.25798   0.00395
O26      0.56417   0.13456  -0.22647
O27     -0.25804   0.28615  -0.33009
O28     -0.12087   0.43127  -0.60507
O29     -0.26319  -0.53427   0.25160
O30     -0.44602  -0.57171   0.19905
O31     -0.52869  -0.24932   0.50314
O32     -0.55741  -0.11811   0.25775
O33      0.28605  -0.26536   0.03601
O34      0.12490  -0.43329  -0.09084
O35      0.24884   0.53424  -0.36084
O36      0.43047   0.56585  -0.43850
#
#_symmetry_space_group_name_H-M  P 65 2 2
#_symmetry_Int_Tables_number  179
#
#   Starting Wyckoff positions:
#
#    1    12c     0.3324   0.1730   0.1723
#    2    12c     0.4930   0.1573  -0.1790
#
#   Coordination Sequence :
#
# PCOD1501583 B2O3            R =  0.0042  179
#   2
#  12 12
#    3   5   8  12  13  12   0   0   0   0
#    3   5   8  10  10  12   0   0   0   0
#
#_framework_density   29.81
#
