data_PCOD6100027
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB4O9         PCOD6100027 R =  0.0103
Probable space group: P N -3
;
_chemical_formula_sum  "Al B4 O9"
_cell_formula_units_Z    8
_cell_length_a         13.9730
_cell_length_b         13.9730
_cell_length_c         13.9730
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2728.15
_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      0.15930   0.15450   0.15052
B2      0.34647   0.34453   0.15834
B3      0.35137   0.15064   0.34346
B4      0.15762   0.34065   0.34018
B5      0.84095   0.84641   0.83688
B6      0.65158   0.65303   0.84707
B7      0.65466   0.84395   0.65640
B8      0.84393   0.65617   0.65128
Al9      0.37838   0.36879   0.37700
Al10      0.12925   0.12183   0.36809
Al11      0.12569   0.37264   0.12255
Al12      0.38119   0.12595   0.12490
Al13     -0.37487  -0.37490  -0.37360
Al14      0.87338   0.87568  -0.38166
Al15      0.87094  -0.37568   0.87025
Al16     -0.37757   0.87492   0.87518
B17     -0.58945  -0.44892  -0.37367
B18      1.08708   0.95357  -0.37926
B19      1.08404  -0.44480   0.87119
B20     -0.58718   0.95586   0.87286
B21     -0.37124  -0.58377  -0.45431
B22     -0.37121   1.08730   0.95344
B23      0.87447   1.09112  -0.45561
B24      0.87345  -0.59002   0.94684
B25     -0.45668  -0.37154  -0.58587
B26      0.94486  -0.37773   1.08513
B27     -0.45581   0.87120   1.08520
B28      0.94822   0.87636  -0.59196
B29      0.58803   0.45519   0.37267
B30     -0.08818   0.05168   0.36854
B31     -0.09106   0.44516   0.12100
B32      0.58970   0.04613   0.12790
B33      0.37023   0.58519   0.45175
B34      0.37110  -0.08733   0.04525
B35      0.12890  -0.08719   0.44758
B36      0.12316   0.58673   0.04802
B37      0.44943   0.37406   0.58620
B38      0.05219   0.37644  -0.08770
B39      0.45590   0.13297  -0.08749
B40      0.05063   0.12945   0.58071
O1      0.14862   0.10411   0.23461
O2      0.10917   0.23883   0.14251
O3      0.24735   0.14528   0.10772
O4      0.36129   0.39142   0.24371
O5      0.26018   0.35305   0.11179
O6      0.39536   0.25935   0.14851
O7      0.39909   0.23655   0.35244
O8      0.26226   0.14505   0.38511
O9      0.36176   0.10378   0.25758
O10      0.24427   0.34708   0.38649
O11      0.10960   0.25494   0.34712
O12      0.14237   0.39076   0.25653
O13      0.75714   0.85894   0.88750
O14      0.88380   0.75844   0.84910
O15      0.85578   0.89464   0.75235
O16      0.60804   0.74111   0.85519
O17      0.73813   0.64149   0.89298
O18      0.64712   0.60814   0.75951
O19      0.64088   0.89233   0.74117
O20      0.73903   0.85650   0.60702
O21      0.60671   0.75848   0.64582
O22      0.84900   0.60777   0.73709
O23      0.89068   0.74247   0.64119
O24      0.75744   0.64762   0.60450
O25      0.51133   0.39349   0.36349
O26      0.35708   0.50101   0.40214
O27      0.39239   0.34620   0.51038
O28     -0.00393   0.09963   0.35015
O29      0.15093  -0.01052   0.38946
O30      0.10711   0.14195   0.50070
O31     -0.00799   0.39374   0.13598
O32      0.14458   0.50562   0.09998
O33      0.11025   0.35350  -0.01137
O34      0.51481   0.10847   0.14301
O35      0.36437  -0.00677   0.10174
O36      0.39974   0.14861  -0.00777
O37     -0.50766  -0.39743  -0.35368
O38     -0.35337  -0.50783  -0.39395
O39     -0.40020  -0.35761  -0.50621
O40      1.00716   0.89679  -0.36658
O41      0.85632   1.00892  -0.40381
O42      0.89043   0.85458  -0.51486
O43      1.00440  -0.39108   0.84911
O44      0.85757  -0.50926   0.89232
O45      0.89448  -0.35649   1.00306
O46     -0.51114   0.89475   0.85745
O47     -0.36056   1.00851   0.89478
O48     -0.39550   0.85601   1.00861
O49     -0.64353  -0.41859  -0.45046
O50     -0.58157  -0.54683  -0.36351
O51      1.14392   0.92783  -0.45582
O52      1.07505   1.05062  -0.36479
O53      1.13575  -0.41597   0.95016
O54      1.07580  -0.54279   0.86086
O55     -0.64416   0.92918   0.94892
O56     -0.56875   1.05206   0.86123
O57     -0.35402  -0.56650  -0.55015
O58     -0.45354  -0.63336  -0.43108
O59     -0.35514   1.07011   1.04937
O60     -0.44751   1.14541   0.92935
O61      0.86047   1.08270  -0.55306
O62      0.95359   1.14406  -0.42917
O63      0.85444  -0.58343   1.04365
O64      0.95531  -0.64032   0.92360
O65     -0.43017  -0.44883  -0.64147
O66     -0.55410  -0.35797  -0.57689
O67      0.91510  -0.45735   1.13517
O68      1.04279  -0.36505   1.07968
O69     -0.43184   0.95038   1.13928
O70     -0.55166   0.85524   1.06806
O71      0.91751   0.95393  -0.64465
O72      1.04516   0.86653  -0.57708
#
#_symmetry_space_group_name_H-M  P N -3
#_symmetry_Int_Tables_number  201
#
#   Coordination Sequence :
#
# PCOD6100027 AlB4O9          R =  0.0103  201
#   3
#   8  8 24
#    3  12  10   6  12  10  33  30  19   0
#    6   6  11  12   6  19  18  33  36   0
#    3   6   7  13  19  12  12  18  39   0
#
#_framework_density   14.66
#
