data_PCOD1501661
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501661 R =  0.0040
Probable space group: P -6 C 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         12.9689
_cell_length_b         12.9689
_cell_length_c          6.7236
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           979.36
_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     -0.00327  -0.00220   0.25104
B2      0.00066   0.00064   0.75026
B3     -0.21225  -0.03189   0.24776
B4      0.03363  -0.17784   0.25679
B5      0.17618   0.20900   0.24665
B6      0.03206   0.21020  -0.26483
B7      0.17482  -0.04053  -0.24665
B8     -0.21230  -0.17452  -0.25923
B9      0.29659   0.24763  -0.44280
B10     -0.23559   0.06492  -0.44861
B11     -0.04675  -0.27448  -0.42427
B12      0.28957   0.24030   0.93484
B13     -0.22726   0.05663   0.92807
B14     -0.06014  -0.30376   0.94987
B15     -0.23747  -0.29584   0.04790
B16     -0.05595   0.24266   0.04666
B17      0.27595   0.05550   0.06828
B18     -0.22375  -0.27664   0.42862
B19     -0.05230   0.23994   0.42366
B20      0.28588   0.06024   0.44678
O1     -0.12472  -0.06067   0.27162
O2      0.05503  -0.06457   0.22144
O3      0.05945   0.11995   0.25462
O4      0.06200   0.12273   0.74491
O5      0.06086  -0.06097   0.73749
O6     -0.12122  -0.05968   0.76249
O7     -0.27086  -0.02344   0.41134
O8     -0.25624  -0.03390   0.06131
O9      0.04521  -0.21027   0.44609
O10      0.02089  -0.25104   0.10021
O11      0.23086   0.26747   0.41891
O12      0.22302   0.26293   0.06743
O13      0.03003   0.26625  -0.09321
O14      0.03761   0.26284  -0.44482
O15      0.22207  -0.03801  -0.06276
O16      0.23977  -0.02945  -0.41446
O17     -0.26928  -0.24128  -0.09490
O18     -0.25928  -0.21767  -0.44368
O19      0.30832   0.28896  -0.25174
O20      0.34339   0.17627  -0.48872
O21     -0.27729   0.03429  -0.25792
O22     -0.16719   0.18133  -0.50732
O23     -0.02311  -0.30404  -0.24080
O24     -0.16151  -0.32735  -0.49339
O25      0.33409   0.16846   0.99060
O26     -0.17365   0.17143   0.99826
O27     -0.17988  -0.35535   0.98813
O28     -0.20848  -0.24339   0.23233
O29     -0.02542   0.28706   0.23581
O30      0.23550   0.03763   0.26084
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.2500
#    2     6k    -0.2156  -0.0353   0.2500
#    3    12l     0.2831   0.2296  -0.4245
#
#   Coordination Sequence :
#
# PCOD1501661 B2O3            R =  0.0040  188
#   3
#   2  6 12
#    3   6  12  18  16  12  14  14  12   0
#    3   6  10  16  16  14  14  12  14   0
#    3   6   8  13  20  15  13  14  13   0
#
#_framework_density   20.42
#
