data_PCOD6100008
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB10O18       PCOD6100008 R =  0.0095
Probable space group: P 2 3
;
_chemical_formula_sum  "Al B10 O18"
_cell_formula_units_Z    3
_cell_length_a         13.4583
_cell_length_b         13.4583
_cell_length_c         13.4583
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2437.67
_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      0.50718  -0.00051  -0.00352
Al2      0.00898   0.49610  -0.00182
Al3     -0.00326   0.00160   0.49402
B4      0.25151   0.49977   0.00383
B5     -0.23330   0.49895  -0.00790
B6      0.01068   0.24283   0.49738
B7     -0.00363  -0.24091   0.50303
B8      0.49881   0.00167   0.23872
B9      0.50347   0.00469  -0.24430
B10     -0.24856   0.32637  -0.07330
B11      0.26538  -0.32904  -0.07410
B12      0.26979   0.32284   0.06878
B13     -0.24766  -0.32985   0.06950
B14     -0.06501  -0.25949   0.32788
B15     -0.06626   0.25710  -0.32954
B16      0.07946   0.25592   0.32403
B17      0.07129  -0.25103  -0.32380
B18      0.32175  -0.05206  -0.25002
B19     -0.33130  -0.08434   0.26240
B20      0.32130   0.05809   0.24269
B21     -0.32728   0.08415  -0.26251
B22      0.33985  -0.14329  -0.06968
B23     -0.32580   0.14282  -0.06928
B24     -0.32959  -0.14996   0.07102
B25      0.34221   0.13863   0.05809
B26     -0.05988   0.33756  -0.14787
B27     -0.06100  -0.34361   0.14714
B28      0.07404  -0.33494  -0.14389
B29      0.08118   0.32965   0.13941
B30     -0.14848  -0.07453   0.33686
B31      0.14362  -0.06295  -0.34039
B32     -0.14397   0.07261  -0.33865
B33      0.13846   0.06254   0.32588
O1      0.50128   0.00677   0.13703
O2      0.51472  -0.00869  -0.14380
O3      0.40725  -0.10076  -0.00545
O4      0.40594   0.09767  -0.01063
O5      0.60667   0.09972  -0.00596
O6      0.60710  -0.09977   0.00846
O7      0.14973   0.49873  -0.00104
O8     -0.13176   0.49336  -0.00202
O9      0.00864   0.40111  -0.10639
O10      0.01393   0.39115   0.09276
O11      0.00396   0.59112   0.10272
O12      0.00993   0.60131  -0.09630
O13     -0.00191   0.14206   0.48970
O14     -0.00565  -0.13920   0.49858
O15     -0.10245  -0.00280   0.39336
O16      0.09677  -0.00123   0.39403
O17      0.09627   0.00019   0.59457
O18     -0.10341   0.00790   0.59354
O19      0.29862   0.41319   0.03042
O20      0.29782   0.58330  -0.03220
O21     -0.28372   0.41375  -0.03279
O22     -0.27982   0.58192   0.02904
O23      0.04326   0.29067   0.41337
O24     -0.02561   0.28728   0.58159
O25     -0.02735  -0.29140   0.41755
O26      0.03295  -0.28485   0.58739
O27      0.40818   0.02073   0.28203
O28      0.57858  -0.04134   0.28561
O29      0.41060  -0.01295  -0.28303
O30      0.58156   0.04874  -0.29325
O31     -0.29593   0.23873  -0.05143
O32     -0.15069   0.32466  -0.10271
O33      0.31624  -0.24203  -0.05825
O34      0.16943  -0.32500  -0.10880
O35      0.32698   0.23963   0.05510
O36      0.17190   0.31204   0.09602
O37     -0.29729  -0.24360   0.04679
O38     -0.15179  -0.32528   0.10422
O39     -0.04367  -0.31025   0.24206
O40     -0.10193  -0.16438   0.32276
O41     -0.05116   0.31463  -0.24688
O42     -0.09457   0.15973  -0.31849
O43      0.07096   0.31280   0.23970
O44      0.09925   0.15608   0.31537
O45      0.05160  -0.30230  -0.23791
O46      0.10256  -0.15393  -0.31914
O47      0.31956  -0.09717  -0.15847
O48      0.23633  -0.04054  -0.30435
O49     -0.31712  -0.11631   0.16651
O50     -0.24893  -0.06739   0.32019
O51      0.32229   0.08937   0.14536
O52      0.23284   0.04505   0.29158
O53     -0.31492   0.10460  -0.16327
O54     -0.24411   0.06740  -0.31932
#
#_symmetry_space_group_name_H-M  P 2 3
#_symmetry_Int_Tables_number  195
#
#   Coordination Sequence :
#
# PCOD6100008 AlB10O18        R =  0.0095  195
#   4
#   3  6 12 12
#    6   8  12  16  40  46  58  64 134 140
#    3   7  10  20  24  45  51  82  87 145
#    3   5  12  15  27  33  63  68  97 103
#    3   8  10  19  25  48  52  80  87 144
#
#_framework_density   13.54
#
