data_PCOD1500003
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500003 R =  0.0028
Probable space group: P 4 B M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         13.7184
_cell_length_b         13.7184
_cell_length_c         16.5212
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3109.18
_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      0.25380   0.52589   0.49823
B2      0.75239   0.46839   0.50000
B3      0.47107   0.24809   0.48719
B4      0.53544   0.74837   0.50825
B5      0.75719   0.96532   0.50221
B6      0.24814   0.02768   0.50783
B7      0.96870   0.24477   0.50320
B8      0.03189   0.75043   0.49472
B9      0.07298   0.57061   0.55365
B10     -0.06506   0.42973   0.55441
B11      0.43155   0.07016   0.55332
B12      0.57371  -0.06763   0.55713
B13      0.66222   0.29529   0.46883
B14     -0.65282  -0.30267   0.47609
B15     -0.29429   0.65689   0.46741
B16      0.29672  -0.66462   0.46514
B17      1.15539   0.19590   0.46713
B18     -0.15430   0.79520   0.45829
B19      0.20715  -0.16129   0.47477
B20      0.79809   1.15276   0.46405
O1      0.16723   0.54334   0.53719
O2      0.27867   0.43282   0.47622
O3      0.31263   0.60340   0.47880
O4      0.70430   0.38553   0.47606
O5      0.84192   0.45987   0.53633
O6      0.71987   0.55843   0.47604
O7      0.45766   0.16143   0.52706
O8      0.56322   0.28501   0.47719
O9      0.39094   0.30180   0.46514
O10      0.61673   0.69678   0.48598
O11      0.54476   0.83768   0.54497
O12      0.44472   0.71454   0.48764
O13      0.78432   1.05406   0.47118
O14      0.80964   0.88354   0.48316
O15      0.66841   0.95723   0.53998
O16      0.33629   0.04083   0.54558
O17      0.22370  -0.06284   0.47880
O18      0.19032   0.10627   0.48976
O19      1.05768   0.21540   0.47411
O20      0.96055   0.33496   0.53838
O21      0.88676   0.19200   0.48451
O22      0.04150   0.66200   0.53256
O23     -0.05582   0.77806   0.46213
O24      0.11340   0.80388   0.47622
O25      0.00565   0.49864   0.56795
O26      0.50383   0.00284   0.56684
O27      0.71913   0.21393   0.45854
O28     -0.71651  -0.22565   0.47419
O29     -0.21666   0.71714   0.45196
O30      0.22034  -0.72872   0.45818
#
#_symmetry_space_group_name_H-M  P 4 B M
#_symmetry_Int_Tables_number  100
#
#   Coordination Sequence :
#
# PCOD1500003 B2O3            R =  0.0028  100
#   3
#   8  4  8
#    3   6   9  12  16  18  23  26  27   0
#    3   6   8  12  16  20  20  25  32   0
#    3   6   9  13  15  19  23  25  29   0
#
#_framework_density    6.43
#
