data_PCOD1501688
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501688 R =  0.0040
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         14.9880
_cell_length_b         14.9880
_cell_length_c          6.0008
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1167.42
_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      0.79464   0.58750   0.29489
B2     -0.58977   0.20599   0.29566
B3      0.79316   0.20887   0.29403
B4      0.20371  -0.59286   0.29073
B5      0.58901   0.79446   0.29784
B6      0.20391   0.79356   0.28837
B7      0.59231   0.79609   0.71347
B8      0.20634  -0.58500   0.70638
B9      0.20078   0.78702   0.70255
B10     -0.58461   0.20756   0.71035
B11      0.80148   0.59518   0.71282
B12      0.79279   0.20744   0.71101
B13      0.65915   0.51708   0.00380
B14     -0.51504   0.13743   0.00282
B15     -0.13427  -0.64876  -0.00150
B16     -0.65736  -0.51381   0.00715
B17      0.50980  -0.14583  -0.00191
B18      0.13404   0.64985   0.00097
B19      0.52199   0.65838   0.00983
B20      0.13594  -0.51692   0.00064
B21     -0.66007  -0.14324  -0.00440
B22     -0.51259  -0.65376   0.00792
B23     -0.12959   0.52051  -0.00194
B24      0.65292   0.13738   0.00364
O1      0.82034   0.63400   0.50023
O2      0.70568   0.57156   0.19414
O3      0.85135   0.54801   0.20313
O4     -0.63171   0.18379   0.50555
O5     -0.56916   0.13811   0.18654
O6     -0.56043   0.30068   0.20455
O7      0.81513   0.18702   0.50181
O8      0.70739   0.13513   0.18508
O9      0.85065   0.30527   0.20364
O10      0.18335  -0.63260   0.50251
O11      0.14863  -0.55033   0.20468
O12      0.29347  -0.57406   0.18920
O13      0.63453   0.81985   0.50400
O14      0.57780   0.70735   0.19673
O15      0.54403   0.84603   0.20560
O16      0.17859   0.81123   0.49708
O17      0.14974   0.69541   0.20622
O18      0.29862   0.85983   0.19792
O19      0.55917   0.70063   0.80400
O20      0.56980   0.86400   0.81686
O21      0.13378  -0.57061   0.81351
O22      0.30181  -0.54925   0.79939
O23      0.12990   0.70089   0.81496
O24      0.28960   0.85845   0.80594
O25     -0.54757   0.14749   0.79525
O26     -0.55934   0.29912   0.81150
O27      0.70525   0.55767   0.80280
O28      0.87077   0.57333   0.81125
O29      0.69505   0.15079   0.79475
O30      0.86355   0.29726   0.81212
O31      0.55475   0.45045   0.00651
O32     -0.45189   0.09598   0.02056
O33     -0.08888  -0.54353  -0.01288
O34     -0.55432  -0.44276   0.02309
O35      0.44373  -0.10750  -0.01661
O36      0.09281   0.54499  -0.00945
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1    12o     0.8043   0.6087   0.2662
#    2    12p     0.6431   0.5327   0.0000
#
#   Coordination Sequence :
#
# PCOD1501688 B2O3            R =  0.0040  191
#   2
#  12 12
#    3   5   8  11  11   8   7   9   8   0
#    3   5   8  11  10   8  10   6   8   0
#
#_framework_density   20.56
#
