data_PCOD1502001
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502001 R =  0.0054
Probable space group: C M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         10.6368
_cell_length_b         10.1216
_cell_length_c         11.7545
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1265.50
_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      0.00524   0.02509   0.09609
B2      0.00734  -0.02570   0.88566
B3      0.50604   0.52546   0.09518
B4      0.49983   0.47621   0.88510
B5     -0.22510  -0.01679  -0.15720
B6      0.24396   0.01172  -0.15818
B7      0.24369  -0.00123   0.14040
B8     -0.22128  -0.00693   0.15213
B9      0.26331   0.49526  -0.14902
B10      0.73515   0.50669  -0.15736
B11      0.73271   0.49433   0.14637
B12      0.26940   0.49482   0.15231
B13      0.38602   0.18046   0.09466
B14     -0.36723  -0.18941   0.09977
B15     -0.37724   0.17588  -0.10282
B16      0.39346  -0.17771  -0.10373
B17     -0.36701  -0.19870  -0.11154
B18      0.38994   0.19401  -0.12183
B19      0.39419  -0.19512   0.10187
B20     -0.37454   0.17861   0.10503
B21      0.88238   0.67611   0.10639
B22      0.12120   0.30747   0.10363
B23      0.11905   0.68144  -0.09869
B24      0.88251   0.31144  -0.11444
B25      0.11716   0.30455  -0.10694
B26      0.88242   0.68587  -0.10652
B27      0.88665   0.31221   0.09525
B28      0.11983   0.67843   0.11286
O1      0.12184  -0.02971   0.11163
O2     -0.09316  -0.01534   0.16305
O3     -0.01862   0.09726  -0.00032
O4     -0.09890  -0.01854   0.81957
O5      0.11669  -0.00112   0.82790
O6      0.60547   0.47459   0.15499
O7      0.38775   0.47480   0.10970
O8      0.52808   0.61386   0.00889
O9      0.38811   0.47460   0.82680
O10      0.60948   0.48563   0.82408
O11     -0.28445   0.10315  -0.15351
O12     -0.29276  -0.12767  -0.18466
O13      0.31700  -0.09956  -0.16887
O14      0.29750   0.13201  -0.18285
O15      0.28326   0.12755   0.14878
O16      0.32809  -0.10089   0.16079
O17     -0.29159  -0.11849   0.17155
O18     -0.27759   0.11495   0.15858
O19      0.21989   0.62280  -0.15106
O20      0.18169   0.39415  -0.17220
O21      0.81763   0.40413  -0.17588
O22      0.78168   0.63320  -0.16347
O23      0.78004   0.61970   0.15856
O24      0.81240   0.38956   0.16337
O25      0.19230   0.38821   0.17116
O26      0.22131   0.61978   0.16435
O27      0.36831   0.23282  -0.01174
O28      0.50357   0.15337   0.13662
O29     -0.32393  -0.22891  -0.00470
O30     -0.48552  -0.22675   0.13377
O31     -0.35586   0.23528   0.00026
O32     -0.48827   0.19470  -0.16020
O33      0.35003  -0.23030  -0.00356
O34      0.50956  -0.21760  -0.14100
O35      0.86687   0.73379   0.00176
O36      1.00000   0.65274   0.14986
O37      0.16179   0.26883  -0.00209
O38      0.00164   0.27247   0.13543
O39      0.13409   0.73530   0.00750
O40      0.00227   0.67072  -0.14725
O41      0.84108   0.27340  -0.00870
O42      1.00010   0.26885  -0.14500
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     4k     0.0000   0.0000   0.0954
#    2     8o    -0.2165   0.0000  -0.1445
#    3    16r     0.3789   0.1884   0.1059
#
#   Coordination Sequence :
#
# PCOD1502001 B2O3            R =  0.0054   65
#   3
#   4  8 16
#    3   6   8   6   4   4   6   8   6   0
#    3   6   7   6   5   5   6   6   6   0
#    3   5   6   6   7   7   5   4   5   0
#
#_framework_density   22.13
#
