data_PCOD6100544
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al3B22O42      PCOD6100544 R =  0.0061
Probable space group: P 6/M
;
_chemical_formula_sum  "Al3 B22 O42"
_cell_formula_units_Z    1
_cell_length_a         14.6887
_cell_length_b         14.6887
_cell_length_c         14.6960
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2745.96
_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      0.32785   0.66192   0.20002
B2      0.67105   0.33869   0.20090
B3      0.67133   0.33531   0.80145
B4      0.33403   0.66312   0.80118
B5      0.17098   0.67397   0.13113
B6     -0.68635  -0.50897   0.12471
B7      0.50427  -0.17751   0.12686
B8     -0.17440  -0.68126   0.12907
B9      0.67606   0.50765   0.13375
B10     -0.49942   0.17749   0.12758
B11     -0.17395  -0.68243  -0.12933
B12      0.68433   0.50661  -0.11944
B13     -0.50014   0.17593  -0.12703
B14      0.17813   0.67850  -0.12337
B15     -0.68008  -0.51107  -0.13215
B16      0.50612  -0.17546  -0.12424
B17     -0.83023  -0.57900  -0.00699
B18      0.57905  -0.25112   0.00138
B19      0.25808   0.82504   0.00605
B20      0.82840   0.57211   0.01087
B21     -0.56933   0.25562  -0.00205
B22     -0.25816  -0.82799   0.00304
Al23      0.49981  -0.00086   0.00265
Al24     -0.00039   0.49686  -0.00151
Al25      0.49869   0.49976   0.00054
O1      0.23381   0.66054   0.19287
O2      0.41812   0.75346   0.17708
O3      0.32746   0.56935   0.18396
O4      0.66088   0.42642   0.19014
O5      0.58230   0.24351   0.18350
O6      0.76692   0.34749   0.18210
O7      0.67122   0.42602   0.82434
O8      0.58092   0.24034   0.81585
O9      0.76351   0.33284   0.80984
O10      0.23992   0.65910   0.81862
O11      0.42508   0.75507   0.82109
O12      0.33507   0.57054   0.81200
O13      0.21654   0.76776   0.08442
O14      0.09058   0.58591   0.09125
O15     -0.77770  -0.55774   0.07459
O16     -0.59970  -0.50860   0.08887
O17      0.56088  -0.21485   0.08176
O18      0.50700  -0.08887   0.09378
O19     -0.22663  -0.77666   0.08507
O20     -0.08515  -0.60346   0.08812
O21      0.77119   0.55781   0.08898
O22      0.59036   0.50633   0.09483
O23     -0.54815   0.21953   0.07695
O24     -0.50179   0.08874   0.09494
O25     -0.21926  -0.77093  -0.07571
O26     -0.09074  -0.59245  -0.09436
O27      0.77589   0.55835  -0.07009
O28      0.59734   0.50851  -0.08771
O29     -0.55190   0.21970  -0.08302
O30     -0.50550   0.08798  -0.08876
O31      0.22508   0.77107  -0.07489
O32      0.08547   0.59685  -0.09067
O33     -0.77344  -0.56425  -0.08539
O34     -0.59294  -0.50773  -0.09419
O35      0.56375  -0.21123  -0.07815
O36      0.50107  -0.09151  -0.08887
O37     -0.91874  -0.57010  -0.01167
O38      0.56371  -0.35130   0.00075
O39      0.35058   0.91944   0.00702
O40      0.91623   0.56187   0.00974
O41     -0.56604   0.35074  -0.00057
O42     -0.35089  -0.92209  -0.00069
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Coordination Sequence :
#
# PCOD6100544 Al3B22O42       R =  0.0061  175
#   4
#   4 12  6  3
#    3   6  12  16  12  21  30  24  42   0
#    3   8  13  12  16  21  25  32  40   0
#    3   8  12  10  14  22  22  29  43   0
#    6  10   8  14  20  16  28  40  30   0
#
#_framework_density    9.10
#
