data_PCOD1500296
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500296 R =  0.0022
Probable space group: P 4/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         12.4598
_cell_length_b         12.4598
_cell_length_c          9.5799
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1487.24
_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      0.88931   0.50241  -0.00815
B2      0.10884   0.49635   0.00810
B3      0.49879   0.89110   0.01127
B4      0.49655   0.10965  -0.00417
B5      0.76963   0.50662   0.23202
B6     -0.76462   0.49667   0.23940
B7      0.49722   0.76933   0.24489
B8      0.50036  -0.77347   0.23788
B9     -0.77439   0.50528  -0.23390
B10      0.76870   0.50746  -0.24498
B11      0.49560  -0.76154  -0.23354
B12      0.50179   0.76945  -0.22687
B13      0.67285   0.68120  -0.35961
B14     -0.67648  -0.66651  -0.35279
B15     -0.66932   0.67344  -0.35046
B16      0.65814  -0.65699  -0.36421
B17     -0.66858  -0.67512   0.36114
B18      0.67488   0.67595   0.35502
B19      0.66412  -0.66138   0.35071
B20     -0.67347   0.67058   0.36330
O1      0.82854   0.50635   0.11112
O2      0.84008   0.50234  -0.13618
O3      0.99904   0.50191   0.00228
O4      0.16035   0.49731   0.13463
O5      0.16748   0.50422  -0.11247
O6      0.49950   0.84568   0.14174
O7      0.50329   0.82726  -0.10514
O8      0.48744   0.99998  -0.00288
O9      0.49741   0.16501   0.11936
O10      0.50122   0.16405  -0.12836
O11      0.74170   0.60245   0.29290
O12      0.72540   0.41331   0.28174
O13     -0.73170   0.59129   0.29874
O14     -0.72155   0.40151   0.28478
O15      0.59057   0.71759   0.28035
O16      0.40067   0.72811   0.28819
O17      0.59463  -0.72488   0.27639
O18      0.40598  -0.73939   0.29717
O19     -0.73159   0.60017  -0.28071
O20     -0.73844   0.41019  -0.28901
O21      0.73320   0.60534  -0.29164
O22      0.72176   0.41541  -0.29501
O23      0.58770  -0.71992  -0.29045
O24      0.39786  -0.72263  -0.27602
O25      0.59645   0.73785  -0.28734
O26      0.40644   0.73164  -0.27896
O27      0.67663   0.68748  -0.50243
O28     -0.67425  -0.67315  -0.49576
O29     -0.67192   0.67616  -0.49360
O30      0.65340  -0.65485  -0.50709
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD1500296 B2O3            R =  0.0022  123
#   3
#   4  8  8
#    3   6  12  20  26  31  44  65  90 114
#    3   6  11  16  25  37  49  65  86 102
#    3   6  10  16  25  36  52  67  82 104
#
#_framework_density   13.45
#
