data_PCOD1501350
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501350 R =  0.0056
Probable space group: P 3 2 1
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          8.9016
_cell_length_b          8.9016
_cell_length_c         11.6240
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           797.67
_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      0.27175   0.29422   0.24639
B2      0.73072   0.99534   0.23830
B3      0.01558   0.71812   0.25480
B4      0.28212   0.25777   0.75830
B5      0.97899   0.71600   0.75069
B6      0.72573   0.01961   0.74419
B7      0.01235  -0.00411   0.28595
B8     -0.00745  -0.00484  -0.29384
B9      0.81288   0.24304   0.89035
B10     -0.22629   0.60175   0.90630
B11     -0.57904  -0.82698   0.90936
B12      0.22790   0.82546  -0.89358
B13      0.58657  -0.22512  -0.90585
B14     -0.83831  -0.58325  -0.90416
B15      0.39770   0.16529   0.12284
B16     -0.15789   0.24955   0.10240
B17     -0.22283  -0.36204   0.11610
B18      0.14058   0.37444  -0.11613
B19      0.21951  -0.14365  -0.10370
B20     -0.37208  -0.21750  -0.11523
O1      0.13303   0.16663   0.30576
O2      0.40263   0.26311   0.21549
O3      0.25251   0.42047   0.19212
O4      0.84084   0.95066   0.29058
O5      0.78450   1.16214   0.20473
O6      0.58221   0.86581   0.18839
O7      0.05857   0.87257   0.30803
O8     -0.15280   0.62058   0.21702
O9      0.14530   0.71077   0.19510
O10      0.16819   0.10883   0.70112
O11      0.22936   0.37335   0.78765
O12      0.42111   0.26464   0.81448
O13      0.85255   0.57877   0.81200
O14      0.93460   0.82158   0.69168
O15      1.14484   0.78410   0.79259
O16      0.71417   0.15126   0.79753
O17      0.87957   0.05635   0.69316
O18      0.61848  -0.14702   0.78202
O19      0.76053   0.18065   0.99978
O20      0.98335   0.36657   0.87273
O21     -0.15541   0.62139   1.01372
O22     -0.35876   0.63546   0.88762
O23     -0.56033  -0.75654   1.01681
O24     -0.62027  -0.99648   0.89679
O25      0.34777   0.99342  -0.86668
O26      0.14854   0.78324  -0.99942
O27      0.62881  -0.35156  -0.88677
O28      0.60184  -0.15561  -1.01351
O29     -0.99996  -0.60036  -0.89610
O30     -0.78410  -0.60511  -1.01011
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Starting Wyckoff positions:
#
#    1     6g     0.2695   0.2779   0.2725
#    2     2c     0.0000   0.0000   0.2269
#    3     6g     0.8235   0.2205   0.9054
#    4     6g     0.3557   0.1547   0.1058
#
#   Coordination Sequence :
#
# PCOD1501350 B2O3            R =  0.0056  150
#   3
#   6  2 12
#    3   6   5   5   0   0   0   0   0   0
#    3   6   6   3   1   0   0   0   0   0
#    3   5   6   4   1   0   0   0   0   0
#
#_framework_density   25.07
#
