data_PCOD6100316
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100316 R =  0.0113
Probable space group: P -3 1 M
;
_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         15.4333
_cell_length_b         15.4333
_cell_length_c         13.1475
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2712.01
_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      0.33207   0.65784   0.00352
Al2      0.66769   0.33357   0.00429
B3      0.53691   0.71147   0.08124
B4     -0.70232  -0.17439   0.05692
B5      0.18775  -0.54499   0.09088
B6     -0.72132  -0.54756  -0.06816
B7      0.19299   0.71920  -0.09126
B8      0.53679  -0.19477  -0.07801
B9     -0.53929  -0.72579  -0.06988
B10      0.71833   0.17872  -0.06676
B11     -0.18376   0.53808  -0.07956
B12      0.71974   0.53818   0.07706
B13     -0.18586  -0.72241   0.09037
B14     -0.53517   0.17599   0.08370
B15     -0.67918  -0.00480   0.13597
B16     -0.00259  -0.68886   0.12181
B17      0.68351   0.68163   0.13620
B18      0.00500   0.68325  -0.10317
B19      0.67640  -0.00642  -0.11356
B20     -0.68154  -0.68679  -0.13095
B21     -0.82849   0.01322   0.05850
B22     -0.00145  -0.84647   0.03499
B23      0.84482   0.84172   0.05311
B24      0.01211   0.84566  -0.01322
B25      0.84214  -0.00731  -0.05090
B26     -0.83216  -0.83650  -0.03488
O1      0.43400   0.66124   0.08799
O2      0.23158   0.65596  -0.08211
O3      0.23173   0.55783   0.08814
O4      0.43364   0.75605  -0.08139
O5      0.33105   0.76077   0.08235
O6      0.33186   0.55509  -0.07659
O7      0.66962   0.23256  -0.07716
O8      0.66704   0.43534   0.08537
O9      0.76718   0.43493  -0.08004
O10      0.56779   0.23242   0.08859
O11      0.56372   0.32811  -0.07821
O12      0.76950   0.33582   0.08805
O13      0.59210   0.67633   0.12916
O14      0.57655   0.77399  -0.00181
O15     -0.68694  -0.09611   0.11796
O16     -0.76142  -0.19767  -0.02877
O17      0.08866  -0.60227   0.11796
O18      0.22245  -0.58532   0.01877
O19     -0.68381  -0.59951  -0.11835
O20      0.09277   0.68099  -0.11062
O21      0.58724  -0.09478  -0.10321
O22     -0.59360  -0.68511  -0.10845
O23     -0.57726  -0.79527   0.00759
O24      0.67825   0.08322  -0.10458
O25      0.78069   0.20410   0.01659
O26     -0.08427   0.59434  -0.10478
O27     -0.21876   0.57732  -0.00649
O28      0.68687   0.59462   0.12637
O29     -0.08842  -0.68286   0.12172
O30     -0.58782   0.08017   0.12097
O31     -0.76259   0.00446   0.12208
O32     -0.00936  -0.77808   0.09537
O33      0.76734   0.77001   0.10968
O34      0.00813   0.76903  -0.06990
O35      0.76278  -0.01055  -0.10175
O36     -0.76883  -0.77384  -0.10861
O37     -0.80504   0.10521   0.02013
O38     -0.89773  -0.07060   0.00725
O39      0.09126  -0.82336  -0.00053
O40     -0.08461  -0.91556  -0.01700
O41      0.92748   0.83278   0.03447
O42      0.83047   0.90818  -0.00369
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Coordination Sequence :
#
# PCOD6100316 AlB12O21        R =  0.0113  162
#   4
#   2 12  6  6
#    6   6  12  15  18  18  30  27  36   0
#    3   7   9  16  17  21  25  32  29   0
#    3   6  12  12  20  22  27  26  37   0
#    3   6   9  15  19  25  25  30  31   0
#
#_framework_density    9.59
