data_PCOD1500152
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500152 R =  0.0037
Probable space group: P -6 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         11.3009
_cell_length_b         11.3009
_cell_length_c         19.5334
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2160.39
_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      0.33121   0.66447   0.20122
B2      0.33255   0.66641   0.80280
B3      0.66635   0.33474   0.80566
B4      0.66277   0.32695   0.20125
B5      0.25813   0.39582   0.19825
B6     -0.39984  -0.14243   0.19161
B7      0.13399  -0.26500   0.19125
B8      0.25784   0.39785  -0.19134
B9     -0.39936  -0.13652  -0.19430
B10      0.13802  -0.25939  -0.19876
B11      0.39657   0.25907  -0.19764
B12     -0.13976  -0.39552  -0.19430
B13     -0.25684   0.14150  -0.19487
B14      0.39337   0.25334   0.19761
B15     -0.14318  -0.40348   0.19273
B16     -0.25758   0.13592   0.19542
B17      0.21436  -0.00289   0.15634
B18      0.00184   0.22043   0.15322
B19     -0.21435  -0.21605   0.15550
B20      0.21292  -0.00140  -0.16132
B21     -0.00198   0.21450  -0.15193
B22     -0.22285  -0.22011  -0.15517
B23      0.00305   0.00355   0.10114
B24     -0.00601  -0.00668  -0.10247
O1      0.31213   0.53468   0.20229
O2      0.22104   0.68379   0.19579
O3      0.46123   0.77401   0.19608
O4      0.31307   0.53703   0.80923
O5      0.22132   0.68461   0.80051
O6      0.46160   0.77830   0.80428
O7      0.53537   0.31201   0.80242
O8      0.68980   0.22693   0.80297
O9      0.77458   0.46584   0.80342
O10      0.53181   0.30377   0.19689
O11      0.68744   0.21993   0.19835
O12      0.77002   0.45876   0.20037
O13      0.34238   0.34096   0.19845
O14      0.12151   0.31432   0.18430
O15     -0.34277  -0.00318   0.19440
O16     -0.31803  -0.19839   0.18058
O17     -0.00463  -0.35192   0.19237
O18      0.18587  -0.12735   0.18212
O19      0.34278   0.34414  -0.19608
O20      0.12212   0.31432  -0.17632
O21     -0.34352   0.00267  -0.19467
O22     -0.31654  -0.19149  -0.18399
O23     -0.00100  -0.34250  -0.19366
O24      0.19443  -0.12122  -0.18895
O25      0.31216   0.12156  -0.18699
O26     -0.19351  -0.31102  -0.18676
O27     -0.12001   0.19418  -0.18256
O28      0.30680   0.11574   0.18870
O29     -0.19497  -0.31855   0.18052
O30     -0.12073   0.19064   0.18224
O31      0.12334   0.00322   0.11184
O32      0.00424   0.12467   0.11071
O33     -0.11616  -0.11605   0.11470
O34      0.11220  -0.00589  -0.12014
O35     -0.00769   0.11337  -0.11064
O36     -0.12781  -0.12714  -0.11049
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD1500152 B2O3            R =  0.0037  189
#   4
#   4 12  6  2
#    3   6  12  12  15  18  24  27  27   0
#    3   6  10  13  16  19  22  26  29   0
#    3   6   8  12  17  20  23  24  30   0
#    3   6   6  12  15  24  21  24  30   0
#
#_framework_density   11.11
#
