data_PCOD1501484
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501484 R =  0.0027
Probable space group: R -3 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         14.7330
_cell_length_b         14.7330
_cell_length_c          7.1826
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1350.20
_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      0.19977   0.69798   0.25255
B2      0.30637   0.50520   0.24582
B3      0.49902   0.81034   0.24595
B4      0.68937   0.20630   0.24649
B5      0.49664   0.30547   0.25802
B6      0.79393   0.48399   0.24912
B7      0.79259   0.30637   0.74734
B8      0.69283   0.48916   0.75079
B9      0.50066   0.19529   0.76743
B10      0.30319   0.79276   0.76459
B11      0.49555   0.69356   0.74051
B12      0.21200   0.51454   0.75331
B13      0.86268   0.02856   0.57968
B14     -0.02742   0.84087   0.58224
B15      0.16752   0.14344   0.57425
B16      0.36195   0.52549   0.58453
B17      0.17179   0.63820   0.58722
B18      0.46190   0.82375   0.58671
B19      0.45972   0.64280   0.07541
B20      0.36172   0.83183   0.09915
B21      0.17631   0.53972   0.08646
B22     -0.02614   0.12755   0.09172
B23      0.16798   0.02399   0.07813
B24      0.86714   0.84017   0.08260
B25      0.53170   0.35908   0.91824
B26      0.63525   0.16664   0.91819
B27      0.83236   0.47155   0.91335
B28      0.02873   0.86645   0.91270
B29      0.84160  -0.03002   0.91016
B30      0.12921   0.15032   0.91261
B31      0.13365  -0.02179   0.41607
B32      0.02641   0.16151   0.42686
B33      0.84127   0.87073   0.42008
B34      0.63541   0.46144   0.41587
B35      0.83262   0.35855   0.41341
B36      0.52908   0.17710   0.42964
O1      0.14736   0.66386   0.41835
O2      0.29508   0.78876   0.24759
O3      0.17085   0.62950   0.10533
O4      0.33227   0.47914   0.41276
O5      0.37833   0.54292   0.10394
O6      0.21474   0.50745   0.23004
O7      0.51413   0.85315   0.42035
O8      0.49289   0.71554   0.21585
O9      0.46218   0.84903   0.10968
O10      0.79087   0.28407   0.27612
O11      0.61792   0.17290   0.38916
O12      0.66671   0.14803   0.08655
O13      0.53456   0.38056   0.39456
O14      0.48466   0.20886   0.29547
O15      0.47859   0.33132   0.08406
O16      0.70491   0.49059   0.27068
O17      0.82910   0.44936   0.39441
O18      0.85074   0.51611   0.08719
O19      0.70581   0.21001   0.77520
O20      0.82942   0.37769   0.89012
O21      0.84894   0.32870   0.58538
O22      0.62212   0.45336   0.89479
O23      0.79275   0.50739   0.77729
O24      0.66609   0.51329   0.58285
O25      0.49803   0.28688   0.77670
O26      0.54257   0.16763   0.91203
O27      0.48210   0.14393   0.60031
O28      0.20517   0.70936   0.73043
O29      0.37538   0.83284   0.62320
O30      0.32390   0.84380   0.93232
O31      0.45201   0.62072   0.60101
O32      0.50124   0.78910   0.72522
O33      0.51515   0.66517   0.91167
O34      0.29011   0.49097   0.72692
O35      0.17920   0.54948   0.60506
O36      0.15744   0.49040   0.91749
O37      0.81070  -0.00611   0.74606
O38      0.95915   0.11799   0.57452
O39      0.83366  -0.04048   0.43345
O40      0.00077   0.81410   0.74615
O41     -0.11971   0.84183   0.56759
O42      0.04458   0.88306   0.44093
O43      0.18199   0.18751   0.74770
O44      0.16930   0.05174   0.55533
O45      0.12526   0.17442   0.43506
O46     -0.01007   0.17659   0.26084
O47      0.04998   0.16986  -0.04298
O48     -0.12156   0.04167   0.05225
O49      0.18792  -0.00042   0.25183
O50      0.17155   0.11785   0.04957
O51      0.12806  -0.05115  -0.05859
O52      0.82027   0.81774   0.25446
O53      0.82670   0.87142  -0.05926
O54      0.95656   0.83519   0.05374
#
#_symmetry_space_group_name_H-M  R -3 C
#_symmetry_Int_Tables_number  167
#
#   Starting Wyckoff positions:
#
#    1    36f     0.1941   0.6990   0.2413
#
#   Coordination Sequence :
#
# PCOD1501484 B2O3            R =  0.0027  167
#   1
#  36
#    3   6   8   8   7   6   6   6   6   0
#
#_framework_density   26.66
#
