data_PCOD1500189
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500189 R =  0.0051
Probable space group: P 42 3 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         12.9579
_cell_length_b         12.9579
_cell_length_c         12.9579
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2175.75
_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      0.60192  -0.00526   0.50668
B2      0.39201  -0.00991   0.48922
B3      0.50682   0.60536  -0.01740
B4      0.50330   0.39564   0.00256
B5      0.01057   0.49346   0.60231
B6     -0.00252   0.50071   0.39231
B7      0.49343   0.10606  -0.00762
B8      0.49369   0.89544   0.00913
B9      0.10169  -0.00837   0.48623
B10      0.89193   0.01125   0.48759
B11      0.00483   0.49156   0.89266
B12      0.01077   0.50996   0.10234
B13      0.24656  -0.10478   0.59687
B14     -0.25349   0.11142   0.59320
B15     -0.25406  -0.09788   0.39333
B16      0.24731   0.08800   0.37988
B17      0.57966   0.25095  -0.12242
B18      0.60444  -0.25245   0.09609
B19      0.38075  -0.24872  -0.08517
B20      0.40535   0.25192   0.10894
B21     -0.10911   0.59616   0.24552
B22      0.10859   0.59697  -0.24990
B23     -0.10900   0.40737  -0.25532
B24      0.11760   0.41486   0.24904
B25      0.26050   0.26069   0.26287
B26     -0.26205  -0.25901   0.25708
B27     -0.26456   0.26631  -0.26369
B28      0.23490  -0.23506  -0.23783
O1      0.49670   0.00262   0.49840
O2      0.65532   0.06548   0.56482
O3      0.65557  -0.06673   0.43908
O4      0.33906  -0.06886   0.55967
O5      0.33722   0.04776   0.41915
O6      0.49534   0.50087  -0.00503
O7      0.57000   0.65893   0.04899
O8      0.43148   0.65975  -0.06846
O9      0.54666   0.34080  -0.07704
O10      0.44329   0.34430   0.07334
O11      0.00099   0.50657   0.49777
O12      0.07336   0.55842   0.65790
O13     -0.06151   0.43578   0.65434
O14     -0.07167   0.55981   0.33784
O15      0.07260   0.44795   0.33916
O16      0.54806   0.15813  -0.08209
O17      0.43921   0.16186   0.06448
O18      0.50016   0.00069   0.00020
O19      0.56694   0.84123   0.06317
O20      0.42122   0.84103  -0.04590
O21      0.15652  -0.06729   0.55525
O22      0.15490   0.04955   0.41523
O23     -0.00298   0.00293   0.49656
O24      0.83751   0.07548   0.55214
O25      0.83781  -0.05763   0.42774
O26     -0.00070   0.49518   0.99819
O27      0.07082   0.55601   0.84031
O28     -0.06710   0.43666   0.83741
O29     -0.06145   0.56625   0.15573
O30      0.08057   0.45160   0.15687
O31      0.24411  -0.16292   0.68519
O32     -0.25292   0.19134   0.66252
O33     -0.25407  -0.18171   0.32890
O34      0.24906   0.18391   0.33497
O35      0.66319   0.25381  -0.18734
O36      0.65853  -0.25807   0.18699
O37      0.30992  -0.24250  -0.16361
O38      0.33458   0.25043   0.18771
O39     -0.18225   0.67253   0.24431
O40      0.16363   0.68738  -0.24775
O41     -0.19489   0.34572  -0.25757
O42      0.18318   0.33188   0.25019
#
#_symmetry_space_group_name_H-M  P 42 3 2
#_symmetry_Int_Tables_number  208
#
#   Coordination Sequence :
#
# PCOD1500189 B2O3            R =  0.0051  208
#   3
#  12 12  4
#    3   5   8  15  23  32  47  65  88 103
#    3   5   9  14  22  33  49  67  80 105
#    3   6   9  15  21  33  54  63  78 105
#
#_framework_density   12.87
#
