data_PCOD1500005
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500005 R =  0.0047
Probable space group: P 42 C M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         11.4863
_cell_length_b         11.4863
_cell_length_c         13.5209
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1783.89
_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      0.51051   0.88597   0.53891
B2      0.50769   0.12427   0.53912
B3      0.12137   0.49352   0.04191
B4      0.88272   0.49142   0.03872
B5      0.49983   0.11934   0.03819
B6      0.50125   0.88059   0.03852
B7      0.11886   0.50744   0.53997
B8      0.88152   0.49302   0.53895
B9      0.39323   0.78124   0.38702
B10     -0.37049  -0.78972   0.38371
B11     -0.78403   0.37601   0.88735
B12      0.77935  -0.38919   0.88798
B13      0.38779  -0.77917   0.88346
B14     -0.38654   0.77211   0.88648
B15     -0.77035  -0.38401   0.38856
B16      0.79124   0.37470   0.38346
B17      0.74865   0.41538   0.19263
B18     -0.76069  -0.40152   0.19366
B19     -0.39246   0.76296   0.69025
B20      0.39904  -0.75656   0.68810
B21      0.76897  -0.40306   0.69174
B22     -0.77368   0.39710   0.69179
B23     -0.40648  -0.75652   0.19117
B24      0.41031   0.75639   0.19325
O1      0.45916   0.83235   0.45944
O2      0.54739   0.82066   0.61777
O3      0.51117   1.00515   0.54511
O4      0.46004   0.18810   0.61474
O5      0.55538   0.17982   0.45897
O6      0.00197   0.49306   0.04414
O7      0.18219   0.53852   0.12052
O8      0.17895   0.44876  -0.03841
O9      0.81879   0.46170   0.12052
O10      0.82766   0.54129  -0.04058
O11      0.50164  -0.00003   0.04127
O12      0.53710   0.18255   0.11827
O13      0.45816   0.17502  -0.04433
O14      0.46256   0.81834   0.11869
O15      0.54613   0.82357  -0.04216
O16      0.17340   0.46775   0.62359
O17     -0.00022   0.50781   0.53448
O18      0.18391   0.54798   0.46230
O19      0.82303   0.44729   0.45949
O20      0.82131   0.52969   0.62077
O21      0.42620   0.79044   0.28968
O22      0.30970   0.70050   0.41145
O23     -0.40911  -0.79449   0.28754
O24     -0.27515  -0.72176   0.40493
O25     -0.79955   0.40813   0.79043
O26     -0.70410   0.29096   0.90951
O27      0.79594  -0.41651   0.79000
O28      0.69575  -0.30892   0.91273
O29      0.41871  -0.78483   0.78539
O30     -0.41122   0.78867   0.78812
O31     -0.78967  -0.41412   0.29160
O32      0.78645   0.41833   0.28894
O33      0.66661   0.33379   0.16684
O34     -0.67297  -0.32499   0.17033
O35     -0.31230   0.67915   0.66559
O36      0.31336  -0.67815   0.66404
#
#_symmetry_space_group_name_H-M  P 42 C M
#_symmetry_Int_Tables_number  101
#
#   Coordination Sequence :
#
# PCOD1500005 B2O3            R =  0.0047  101
#   2
#   8 16
#    3   6  10  14  24  39  48  57  76 102
#    3   5   9  16  24  33  47  65  79  92
#
#_framework_density   13.45
#
