data_PCOD6100399
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100399 R =  0.0097
Probable space group: P -3 1 C
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         13.6657
_cell_length_b         13.6657
_cell_length_c         12.9241
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2090.23
_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
Al1      0.00208  -0.01254  -0.00333
Al2      0.00737  -0.00570   0.48954
B3      0.19910   0.14598   0.32286
B4     -0.15143   0.03048   0.32602
B5     -0.03081  -0.19694   0.32132
B6     -0.15934  -0.19406   0.16383
B7     -0.01849   0.15065   0.16811
B8      0.19560   0.01802   0.15843
B9     -0.16596  -0.15681  -0.33564
B10      0.15903  -0.03346  -0.33631
B11      0.03319   0.17559  -0.33857
B12      0.15606   0.17831   0.83017
B13      0.03736  -0.16733   0.82533
B14     -0.17482  -0.03082   0.82560
B15      0.16319  -0.16872   0.24620
B16      0.17531   0.31047   0.24739
B17     -0.31492  -0.15551   0.24620
B18     -0.15630   0.14981  -0.26467
B19     -0.14478  -0.32657  -0.25899
B20      0.31876   0.15785  -0.25427
B21      0.27556  -0.28517   0.22409
B22      0.28422   0.54125   0.25180
B23     -0.54366  -0.27278   0.27021
B24     -0.27434   0.26114  -0.25757
B25     -0.27054  -0.55752  -0.25824
B26      0.54918   0.26472  -0.25444
O1     -0.09651  -0.14034   0.07767
O2     -0.02002   0.08290   0.08901
O3      0.12777   0.00833   0.07634
O4      0.09934   0.11555  -0.08470
O5      0.02463  -0.10758  -0.09542
O6     -0.12268  -0.03136  -0.08376
O7      0.13535   0.08759   0.40693
O8     -0.08529   0.02804   0.40479
O9     -0.02462  -0.13156   0.40435
O10     -0.11947  -0.10050   0.57339
O11      0.09919  -0.03962   0.57615
O12      0.03978   0.11962   0.57587
O13      0.20635   0.08824   0.23904
O14      0.21365   0.25170   0.30458
O15     -0.09856   0.10298   0.24477
O16     -0.25582  -0.06294   0.30888
O17     -0.10779  -0.21647   0.24428
O18      0.06262  -0.20552   0.29724
O19     -0.25598  -0.19000   0.18445
O20      0.07928   0.25018   0.18915
O21      0.20410  -0.07551   0.18318
O22     -0.17223  -0.25885  -0.31627
O23     -0.17767  -0.09855  -0.25438
O24      0.25844   0.06440  -0.31560
O25      0.10572  -0.10802  -0.25659
O26     -0.06234   0.18382  -0.32556
O27      0.09437   0.18329  -0.25161
O28      0.26108   0.19248   0.80882
O29     -0.05180  -0.27364   0.80453
O30     -0.18615   0.06129   0.80243
O31      0.21074  -0.23646   0.24297
O32      0.23420   0.42632   0.24494
O33     -0.43057  -0.21488   0.24750
O34     -0.21966   0.20161  -0.27289
O35     -0.21114  -0.44197  -0.26040
O36      0.43396   0.20881  -0.24823
O37      0.38977  -0.22609   0.24628
O38      0.22796  -0.40123   0.22836
O39      0.39848   0.61027   0.26875
O40     -0.39082   0.20846  -0.25667
O41     -0.21911   0.37761  -0.26077
O42     -0.38707  -0.61885  -0.25478
#
#_symmetry_space_group_name_H-M  P -3 1 C
#_symmetry_Int_Tables_number  163
#
#   Coordination Sequence :
#
# PCOD6100399 AlB12O21        R =  0.0097  163
#   4
#   2 12  6  6
#    6  12   8  18  24  32  60 108  92   0
#    3   9  14  15  21  35  58  79 100   0
#    3   6  12  18  20  42  56  60  94   0
#    3   4   8  18  34  40  42  58  88   0
#
#_framework_density   12.44
#
