data_PCOD6100533
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al6B2O21       PCOD6100533 R =  0.0113
Probable space group: P -6
;
_chemical_formula_sum  "Al6 B2 O21"
_cell_formula_units_Z    1
_cell_length_a          7.0668
_cell_length_b          7.0668
_cell_length_c         14.7697
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           638.77
_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      0.50214   0.50449   0.87735
Al2      0.50650   1.00732   0.87804
Al3      0.00469   0.50960   0.87615
Al4      0.50871   0.51201   0.12011
Al5      0.51080   1.01298   0.12044
Al6      0.01041   0.51467   0.11839
B7     -0.32970   0.34078   0.73154
B8     -0.32051   0.34784  -0.73456
O1      0.59012   0.79871   0.84624
O2      0.21006   0.42048   0.84593
O3      0.79689   0.59423   0.90817
O4      0.55967   0.44851   0.75726
O5      0.41732   0.21225   0.90933
O6      0.45365   0.56104   0.99861
O7      0.21332   0.80231   0.84524
O8      0.45617   0.90491   0.99961
O9      0.80002   1.21618   0.90870
O10      0.56403   1.12320   0.75822
O11     -0.11083   0.45139   0.75664
O12      0.11303   0.56544   0.99712
O13      0.59667   0.80540   0.15152
O14      0.21549   0.42635   0.15075
O15      0.80244   0.60025   0.08780
O16      0.42308   0.21863   0.08864
O17      0.56763   0.45425   0.23972
O18      0.21759   0.80657   0.15133
O19      0.80348   1.22009   0.08793
O20      0.57068   1.12897   0.24020
O21     -0.10323   0.45781   0.23853
#
#_symmetry_space_group_name_H-M  P -6
#_symmetry_Int_Tables_number  174
#
#   Coordination Sequence :
#
# PCOD6100533 Al6B2O21        R =  0.0113  174
#   2
#   6  2
#    6  15  28  41  52  65  76  89   0   0
#    3   9  25  33  48  57  72  81   0   0
#
#_framework_density   12.52
#
