data_PCOD1500164
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500164 R =  0.0017
Probable space group: P 6/M C C
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         16.5045
_cell_length_b         16.5045
_cell_length_c          8.1072
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1912.53
_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      0.31980   0.23121   0.18195
B2      0.76652   0.08083   0.18001
B3      0.92071   0.69299   0.18225
B4      0.68563   0.76758   0.18062
B5      0.23654   0.91603   0.18175
B6      0.08494   0.30446   0.18032
B7      0.23337   0.31065   0.34381
B8      0.08701   0.77911   0.34857
B9      0.68843   0.91431   0.34412
B10      0.77301   0.68849   0.34400
B11      0.91792   0.21559   0.34308
B12      0.31420   0.08332   0.34264
B13      0.68489   0.77078   0.84442
B14      0.22960   0.91600   0.84758
B15      0.08697   0.31338   0.84415
B16      0.30993   0.22779   0.84571
B17      0.76892   0.08288   0.84401
B18      0.91358   0.68463   0.84537
B19      0.77505   0.69450   0.68012
B20      0.92075   0.21902   0.68112
B21      0.30559   0.08139   0.68040
B22      0.23216   0.31607   0.68075
B23      0.08137   0.77269   0.68550
B24      0.68587   0.91593   0.67995
O1      0.28969   0.28294   0.26762
O2      0.32736   0.16192   0.26147
O3      0.32406   0.23621   0.01306
O4      0.83791   0.15661   0.25833
O5      0.71870  -0.00288   0.26173
O6      0.75789   0.08283   0.01175
O7      0.84468   0.68444   0.26621
O8      1.00540   0.72949   0.26114
O9      0.91504   0.68112   0.01443
O10      0.68281   0.83854   0.26381
O11      0.72035   0.71745   0.25825
O12      0.67446   0.76165   0.01247
O13      0.16683   0.84272   0.26784
O14      0.28598   1.00179   0.25691
O15      0.24213   0.91066   0.01371
O16      0.15950   0.30662   0.25907
O17      0.00035   0.26783   0.25935
O18      0.08867   0.31855   0.01310
O19      0.23840   0.32226   0.51190
O20      0.08677   0.77102   0.51681
O21      0.67554   0.91072   0.51184
O22      0.76593   0.68127   0.51262
O23      0.91814   0.21569   0.51218
O24      0.31268   0.08150   0.51189
O25      0.72210   0.72447   0.76170
O26      0.67764   0.84051   0.76569
O27      0.15415   0.84250   0.77225
O28      0.27759   1.00012   0.76695
O29      0.16535   0.32763   0.76068
O30      0.00328   0.27584   0.76165
O31      0.31597   0.15909   0.76094
O32      0.28030   0.28161   0.76563
O33      0.84330   0.15816   0.77021
O34      0.72016   0.00076   0.75766
O35      0.83736   0.67857   0.76579
O36      0.99654   0.71892   0.76135
#
#_symmetry_space_group_name_H-M  P 6/M C C
#_symmetry_Int_Tables_number  192
#
#   Coordination Sequence :
#
# PCOD1500164 B2O3            R =  0.0017  192
#   1
#  24
#    3   6   9  12  15  17  17  16  15   0
#
#_framework_density   12.55
#
