data_PCOD1500117
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500117 R =  0.0046
Probable space group: P 64
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         10.6947
_cell_length_b         10.6947
_cell_length_c         19.4497
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1926.56
_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      0.48590   0.48002   0.63714
B2      0.51708   0.00818   0.96942
B3      0.00213   0.49516   0.31135
B4      0.51059   0.52302   0.77584
B5      0.48169   0.00144   1.10787
B6      0.01554   0.46285   0.44687
B7      0.29775   0.56462   0.82545
B8     -0.57522  -0.25668   1.15653
B9      0.25853  -0.30784   0.49119
B10     -0.30819  -0.55883   0.82475
B11      0.56681   0.26840   1.15667
B12     -0.25288   0.29587   0.49528
B13     -0.30423   0.43344   0.59670
B14     -0.43728  -0.73317   0.93148
B15      0.72865   0.32380   0.27148
B16      0.32135  -0.40558   0.60452
B17      0.41444   0.73464   0.93389
B18     -0.72872  -0.32232   0.27126
B19      0.53682   0.40171   1.04571
B20     -0.39564   0.14474   1.38147
B21     -0.14705  -0.53789   0.71280
B22     -0.53036  -0.38247   1.04496
B23      0.39746  -0.14206   1.37982
B24      0.14084   0.54539   0.71270
O1      0.49488   0.48504   0.70760
O2      0.59105   0.47182   0.60039
O3      0.40118   0.52625   0.60585
O4      0.51901   0.00847   1.03993
O5      0.46430  -0.11978   0.93433
O6      0.51949   0.12271   0.93624
O7      0.01327   0.45233   0.37646
O8     -0.12766   0.42492   0.27750
O9      0.12409   0.59399   0.27706
O10      0.39844   0.52583   0.80867
O11      0.61039   0.50592   0.81300
O12      0.50439   0.12426   1.14101
O13      0.46351  -0.11479   1.14577
O14     -0.10668   0.37323   0.48363
O15      0.11837   0.58977   0.47644
O16      0.32303   0.64896   0.88291
O17      0.20805   0.56524   0.77514
O18     -0.55448  -0.33342   1.10577
O19     -0.66206  -0.32747   1.21177
O20      0.32414  -0.33005   0.54689
O21      0.34143  -0.21089   0.44121
O22     -0.34605  -0.65322   0.87899
O23     -0.21573  -0.55473   0.77463
O24      0.56814   0.36109   1.10747
O25      0.65416   0.32093   1.21345
O26     -0.31112   0.34262   0.54511
O27     -0.34093   0.20727   0.44409
O28     -0.21774   0.45463   0.65272
O29     -0.45763  -0.66440   0.98626
O30      0.66062   0.22332   0.32241
O31      0.21631  -0.43849   0.65317
O32      0.45979   0.67588   0.98374
O33     -0.65196  -0.21772   0.31944
O34      0.49463   0.50349   1.04446
O35     -0.49993   0.00174   1.37829
O36     -0.00315  -0.49649   0.71092
#
#_symmetry_space_group_name_H-M  P 64
#_symmetry_Int_Tables_number  172
#
#   Coordination Sequence :
#
# PCOD1500117 B2O3            R =  0.0046  172
#   5
#   3  3  6  6  6
#    3   6   8  16  22  32  46  62  81 102
#    3   6   8  14  22  30  50  60  81  98
#    3   6  10  14  21  35  46  66  82  94
#    3   6  10  14  23  34  45  64  86  95
#    3   6  10  15  21  33  48  63  83 101
#
#_framework_density   12.46
#
