data_0-TOPOS_CISMAT01_sqc173
_database_code_CSD                  CISMAT01
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc173
_chemical_name_systematic
;
catena-((\m~6~-1,4-Butylenediphosphonato)-bis(\m~2~-fluoro)-diaqua-di
-aluminium dihydrate). 
;
_chemical_formula_sum               'Al0 Sc0'
_citation_journal_abbrev            'SOLID STATE SCIENCES'
_citation_year                      2008
_citation_journal_volume            10
_citation_page_first                1124
_citation_special_details
;
Experiment details: powder data. File: search24.cif. 
CENTAT: Al1 Al
2
SIMPLIG: Sc=C4O6P2| 
;
loop_
_publ_author_name
'Attfield M.P.'
'Mendieta-Tan C.'
'Zhanhui YUAN'
'Clegg W.'
_cell_length_a                      4.96925
_cell_length_b                      12.00129
_cell_length_c                      10.74398
_cell_angle_alpha                   90
_cell_angle_beta                    94.0583
_cell_angle_gamma                   90
_cell_volume                        639.1366
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21/m'
_symmetry_Int_Tables_number         11
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,1/2-y,z
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
Sc1 Sc 2 0.50000 0.50000 0.50000 1.0000
Al2 Al 2 0.24770 0.25000 0.89020 1.0000
Al1 Al 2 0.00000 0.50000 0.00000 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
Sc1 Al1 5.7569 1 0 0 0 1 1 0 1 v 4
Sc1 Al1 6.0763 1 0 0 0 1 0 0 1 v 4
Sc1 Al2 5.3752 1 0 0 0 2 1 0 1 v 4
Al2 Al1 3.4805 1 0 0 0 2 0 -1 1 v 4
#End of data_0-TOPOS_CISMAT01_sqc173