data_PCOD6100220
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B18O33      PCOD6100220 R =  0.0101
Probable space group: P 3 2 1
;
_chemical_formula_sum  "Al2 B18 O33"
_cell_formula_units_Z    1
_cell_length_a         12.1818
_cell_length_b         12.1818
_cell_length_c         16.4953
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2119.91
_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      0.32854   0.67067   0.00803
Al2      0.66781   0.33942   1.00358
B3      0.07374   0.45053   0.07047
B4     -0.45914  -0.38523   0.06949
B5      0.38854  -0.06625   0.06991
B6      0.45173   0.07902  -0.06255
B7     -0.37225  -0.44547  -0.06603
B8     -0.07444   0.37471  -0.06603
B9     -0.46263  -0.36579  -0.17943
B10      0.37660  -0.08288  -0.18081
B11      0.09541   0.46070  -0.18001
B12     -0.36776  -0.45665   0.19027
B13     -0.08844   0.38167   0.18955
B14      0.46886   0.09013   0.19185
B15      0.30101   0.47917  -0.13287
B16     -0.48049  -0.17195  -0.13614
B17      0.18136  -0.30025  -0.13493
B18      0.49010   0.31038   0.14843
B19     -0.16968  -0.46859   0.14317
B20     -0.30293   0.18054   0.14787
O1      0.19286   0.55566   0.07554
O2      0.29996   0.53225  -0.05942
O3      0.35833   0.80911   0.07526
O4      0.21136   0.69501  -0.05492
O5      0.44618   0.64477   0.06910
O6      0.46177   0.78328  -0.06226
O7      0.54853   0.20298   0.93837
O8      0.53341   0.32602   1.06971
O9      0.80328   0.35188   0.93929
O10      0.68137   0.22247   1.07350
O11      0.65283   0.45640   0.93461
O12      0.78709   0.47604   1.06851
O13      0.00385   0.42281   0.00046
O14      0.01156   0.39750   0.14206
O15     -0.43017  -0.42904   0.00058
O16     -0.40279  -0.38750   0.14124
O17      0.44341   0.00324   0.00150
O18      0.38883  -0.00665   0.14063
O19      0.40003   0.02186  -0.13559
O20     -0.38153  -0.39458  -0.13851
O21     -0.01719   0.38532  -0.13987
O22     -0.43699  -0.24239  -0.17542
O23     -0.58892  -0.45859  -0.17753
O24      0.25677  -0.18747  -0.17469
O25      0.47461  -0.10898  -0.18275
O26      0.18826   0.42755  -0.17534
O27      0.13662   0.58892  -0.17846
O28     -0.24375  -0.42948   0.18298
O29     -0.45781  -0.58344   0.19707
O30     -0.19295   0.26144   0.18866
O31     -0.11128   0.48177   0.18996
O32      0.45931   0.19804   0.18673
O33      0.59069   0.11049   0.19459
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Coordination Sequence :
#
# PCOD6100220 Al2B18O33       R =  0.0101  150
#   4
#   2  6  6  6
#    6   9   9  15  12  18  30  24  30   0
#    3   9  11  10  16  18  20  32  32   0
#    3   5  11  10  16  22  20  32  32   0
#    3   7   7  13  17  16  26  26  30   0
#
#_framework_density    9.43
#
