data_PCOD1501876
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501876 R =  0.0054
Probable space group: A M M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          6.8637
_cell_length_b          9.2385
_cell_length_c         15.6209
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           990.53
_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      0.69466   0.01266   0.98009
B2      0.32170   0.00174   0.97933
B3      0.68068   0.50833   0.48347
B4      0.31301   0.49771   0.48278
B5      0.69287  -0.21615   1.05828
B6     -0.68063   0.22857   1.06433
B7      0.67771   0.23400   1.06349
B8     -0.66818  -0.23059   1.05114
B9      0.68989   0.27568   1.56816
B10     -0.68977   0.71846   1.56308
B11      0.66885   0.73105   1.56155
B12     -0.66663   0.27263   1.57332
B13     -0.67993  -0.13339   1.20030
B14      0.67815   0.13867   1.21412
B15     -0.67962   0.13224   1.21149
B16      0.68083  -0.12529   1.20877
B17     -0.65289   0.36558   1.72168
B18      0.68527   0.64040   1.71369
B19     -0.66637   0.63101   1.71934
B20      0.70866   0.37088   1.71439
O1      0.50810   0.01428   0.94842
O2      0.77639  -0.11672   1.00415
O3      0.77315   0.13978   1.00993
O4      0.23588   0.12109   1.01564
O5      0.24807  -0.13383   0.99508
O6      0.49680   0.50997   0.44911
O7      0.75533   0.37892   0.51166
O8      0.76512   0.63626   0.50866
O9      0.22027   0.62194   0.50906
O10      0.25247   0.36807   0.51615
O11      0.74309  -0.21360   1.14333
O12      0.51826  -0.27681   1.03479
O13     -0.72724   0.23254   1.14990
O14     -0.50314   0.28261   1.03916
O15      0.72345   0.23251   1.14907
O16     -0.72885  -0.22516   1.13475
O17      0.76520   0.27934   1.64966
O18      0.51144   0.21269   1.55407
O19     -0.72590   0.70866   1.64935
O20     -0.51420   0.77627   1.53810
O21      0.72162   0.73285   1.64661
O22     -0.72139   0.27694   1.65783
O23     -0.76882  -0.00051   1.20665
O24     -0.50294  -0.14894   1.24041
O25      0.77041   0.00672   1.21869
O26      0.49728   0.14773   1.25133
O27     -0.74440   0.49631   1.73349
O28     -0.46795   0.34462   1.75296
O29      0.78043   0.50971   1.71685
O30      0.51159   0.65859   1.75620
#
#_symmetry_space_group_name_H-M  A M M 2
#_symmetry_Int_Tables_number   38
#
#   Starting Wyckoff positions:
#
#    1     4c     0.6839   0.0000   0.9946
#    2     8f     0.6884  -0.2298   1.0614
#    3     8f    -0.6795  -0.1292   1.2067
#
#   Coordination Sequence :
#
# PCOD1501876 B2O3            R =  0.0054   38
#   1
#  20
#    3   4   2   0   0   0   0   0   0   0
#
#_framework_density   20.19
#
