data_PCOD1501195
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501195 R =  0.0038
Probable space group: P 4/M B M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         10.7608
_cell_length_b         10.7608
_cell_length_c          7.6970
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           891.28
_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      0.83009   0.32019   0.16192
B2      0.18160   0.67195   0.15255
B3      0.68125   0.82523   0.15651
B4      0.32550   0.19091   0.16113
B5      0.68144   0.82012   0.83496
B6      0.31270   0.18316   0.84017
B7      0.81790   0.32397   0.84501
B8      0.17707   0.68516   0.83504
B9      0.68576   0.01538   0.32754
B10     -0.67717  -0.00202   0.34601
B11     -0.00949   0.67463   0.34215
B12      0.02940  -0.69125   0.32403
B13     -0.18210   0.52075  -0.32734
B14      1.16846   0.49186  -0.34569
B15      0.50806   1.17953  -0.33880
B16      0.47612  -0.18682  -0.33526
B17     -0.68752  -0.01476  -0.33043
B18      0.67400   0.01398  -0.33347
B19      0.00580  -0.67528  -0.35007
B20     -0.01968   0.69014  -0.33215
B21      1.18722   0.47873   0.33193
B22     -0.17345   0.51218   0.34783
B23      0.48579  -0.17370   0.34649
B24      0.51984   1.18532   0.33643
O1      0.77721   0.41571   0.25416
O2      0.77773   0.28623   0.00605
O3      0.95489   0.29667   0.18043
O4      0.08325   0.72345   0.24053
O5      0.21514   0.55196   0.19143
O6      0.21608   0.72371  -0.00346
O7      0.73719   0.93299   0.21192
O8      0.58027   0.78077   0.24555
O9      0.71249   0.77741  -0.00271
O10      0.27431   0.08862   0.24009
O11      0.43462   0.23792   0.22581
O12      0.28110   0.22684   0.00179
O13      0.57793   0.77247   0.75536
O14      0.72578   0.93456   0.78598
O15      0.26470   0.07317   0.77989
O16      0.41715   0.23097   0.76316
O17      0.76686   0.42956   0.77439
O18      0.93132   0.28560   0.78379
O19      0.07449   0.74139   0.76440
O20      0.20299   0.56399   0.79289
O21      0.60802   0.10698   0.26902
O22      0.71837   0.01127   0.49959
O23     -0.59085  -0.08330   0.28134
O24     -0.73234  -0.02512   0.50347
O25     -0.09262   0.59308   0.26958
O26     -0.03660   0.72806   0.49943
O27     -0.01744  -0.71841   0.48528
O28      0.14545  -0.64047   0.30754
O29     -0.08732   0.59325  -0.26485
O30     -0.22448   0.53985  -0.49337
O31      1.22105   0.51629  -0.50462
O32      1.11972   0.37615  -0.31474
O33      0.56215   1.06861  -0.29519
O34      0.53313   1.23063  -0.49816
O35      0.41447  -0.08236  -0.28083
O36      0.45548  -0.23103  -0.50021
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Starting Wyckoff positions:
#
#    1     8k     0.8077   0.3077   0.1667
#    2    16l     0.6890   0.0151   0.3399
#
#   Coordination Sequence :
#
# PCOD1501195 B2O3            R =  0.0038  127
#   2
#   8 16
#    3   6   8   6   5   7   7   5   5   0
#    3   5   7   8   7   5   5   7   7   0
#
#_framework_density   26.93
#
