data_PCOD1502042
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502042 R =  0.0035
Probable space group: I M M A
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          8.2003
_cell_length_b         19.6133
_cell_length_c          7.0155
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1128.33
_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      0.65724   0.35929   0.87991
B2      0.35937   0.14173   0.88459
B3      0.35035   0.86194   0.11905
B4      0.67254   0.64171   0.10247
B5      0.37116   0.64074   0.12766
B6      0.65332   0.85748   0.11442
B7      0.66466   0.13731   0.89232
B8      0.35249   0.36066   0.87557
B9      0.15453   0.86062   0.39252
B10      0.86412   0.63816   0.37781
B11      0.84715   0.36543   0.59964
B12      0.16633   0.14311   0.59789
B13      0.85921   0.14006   0.62535
B14      0.15058   0.36081   0.61186
B15      0.16568   0.63771   0.39352
B16      0.84940   0.85843   0.39458
B17      0.66177   0.25093   1.06606
B18     -0.63900   0.24987   1.06336
B19     -0.64051  -0.24915  -1.06364
B20      0.65428  -0.24805  -1.08688
B21      1.15012  -0.25002   1.56937
B22     -0.15004  -0.25036   1.56716
B23     -0.14723   0.25052  -0.55554
B24      1.15575   0.24937  -0.57861
O1      0.50523   0.38676   0.90741
O2      0.75932   0.39005   0.75098
O3      0.72118   0.31241   1.00394
O4      0.50947   0.11375   0.92133
O5      0.26838   0.11763   0.73512
O6      0.29453   0.18895   1.00725
O7      0.50375   0.88676   0.08377
O8      0.25464   0.88982   0.25897
O9      0.29239   0.80911   0.01057
O10      0.52112   0.61211   0.09307
O11      0.78888   0.61309   0.21801
O12      0.71578   0.69047  -0.02787
O13      0.26726   0.61118   0.25701
O14      0.31024   0.68855   0.00404
O15      0.75283   0.88426   0.25262
O16      0.71643   0.81109  -0.01188
O17      0.76493   0.10764   0.75906
O18      0.72374   0.19100   0.99649
O19      0.24773   0.39046   0.74788
O20      0.29766   0.30934   0.99182
O21      0.00105   0.88573   0.42420
O22      0.21465   0.81118   0.51158
O23      1.01313   0.61184   0.42701
O24      0.79721   0.69210   0.47440
O25      1.00227   0.38887   0.56704
O26      0.78646   0.31205   0.49529
O27      0.01200   0.11689   0.57994
O28      0.22637   0.18784   0.46474
O29      0.79098   0.19115   0.51853
O30      0.21179   0.30763   0.50714
O31      0.21973   0.69065   0.50518
O32      0.78550   0.81190   0.52010
O33      0.51066   0.25033   1.15075
O34     -0.49851  -0.24572  -1.16712
O35      0.99974  -0.25196   1.65521
O36     -0.00035   0.24923  -0.64901
#
#_symmetry_space_group_name_H-M  I M M A
#_symmetry_Int_Tables_number   74
#
#   Starting Wyckoff positions:
#
#    1    16j     0.6442   0.3676   0.8862
#    2     8i     0.6671   0.2500   1.0884
#
#   Coordination Sequence :
#
# PCOD1502042 B2O3            R =  0.0035   74
#   2
#  16  8
#    3   5   6   6   6   6   6   6   6   6
#    3   4   5   6   6   6   6   6   6   6
#
#_framework_density   21.27
#
