data_0-TOPOS_ZERLIR_xbl;sqc7388
_database_code_CSD                  ZERLIR
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        xbl;sqc7388
_chemical_name_systematic
;
Tetrasodium diacetate bis(tris(tetraoxo-aluminium-silicon)) clathrate
. 
;
_chemical_formula_sum               'Al0 Si0'
_citation_journal_abbrev            Chem.Mater.
_citation_year                      1995
_citation_journal_volume            7
_citation_page_first                163
_citation_special_details
;
Experiment details: The study was carried out at room temperature,in 
the range 283-303K. Experiment details: Cation positions are half-occ
upied. The carboxylate O-atom and methyl C-atomare highly disordered 
and cannot be distinguished and have been modelled by asingle mixed a
tom representing C:O occupancy as 0.33:0.67.. File: search24.cif. 
C
ENTAT: none
SIMPLIG: Sc=CO12| 
;
loop_
_publ_author_name
'Sieger P.'
'Schneider A.M.'
'Wiebcke M.'
'Behrens P.'
'Felsche J.'
'Engelhardt G.'
_cell_length_a                      9.077
_cell_length_b                      9.077
_cell_length_c                      9.077
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        747.8715
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P -4 3 n'
_symmetry_Int_Tables_number         218
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,-z
4 -x,y,-z
5 z,x,y
6 y,z,x
7 -z,-x,y
8 -y,z,-x
9 z,-x,-y
10 -y,-z,x
11 -z,x,-y
12 y,-z,-x
13 1/2+y,1/2+x,1/2+z
14 1/2-y,1/2-x,1/2+z
15 1/2-y,1/2+x,1/2-z
16 1/2+y,1/2-x,1/2-z
17 1/2+x,1/2+z,1/2+y
18 1/2+z,1/2+y,1/2+x
19 1/2-x,1/2-z,1/2+y
20 1/2+z,1/2-y,1/2-x
21 1/2-x,1/2+z,1/2-y
22 1/2-z,1/2-y,1/2+x
23 1/2+x,1/2-z,1/2-y
24 1/2-z,1/2+y,1/2-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 Si 12 0.50000 0.00000 0.30000 1.0000
Al1 Al 6 0.25000 0.00000 0.50000 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
Si1 Si1 0.9077 1 0 0 0 15 0 -1 0 v 6
Al1 Si1 2.9061 1 0 0 0 3 0 0 1 v 24
#End of data_0-TOPOS_ZERLIR_xbl;sqc7388