data_0-TOPOS_XAQTOY01_edi;sqc527;EDI
_database_code_CSD                  XAQTOY01
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        edi;sqc527;EDI
_chemical_name_systematic
;
catena-(bis(Propane-1,2-diammonium) tetracobaltgalliopentaphosphate c
lathrate). 
;
_chemical_formula_sum               'Co0 Ti0'
_citation_journal_abbrev            Chem.Mater.
_citation_year                      1998
_citation_journal_volume            10
_citation_page_first                2546
_citation_special_details
;
Experiment details: tetragonal polymorphisostructural with the alumin
ium analogueThe inorganic moiety is a zeolite edingtonite analogue. E
xperiment details: The amine molecules are disordered. The cobalt ato
m site, Co1, is a mixedmetal site disordered with Ga, with occupancy 
0.75:0.25.. File: search24.cif. 
CENTAT: Co1 Co2
SIMPLIG: Sc=C3 Ti=
O4P| 
;
loop_
_publ_author_name
'Xianhui BU'
'Gier T.E.'
'Feng P.'
'Stucky G.D.'
_cell_length_a                      9.9937
_cell_length_b                      9.9937
_cell_length_c                      12.8519
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1283.571
_cell_formula_units_Z               10
_symmetry_space_group_name_H-M      'P -4 21 c'
_symmetry_Int_Tables_number         114
_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 1/2+x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 1/2+y,1/2+x,1/2+z
6 1/2-y,1/2-x,1/2+z
7 -y,x,-z
8 y,-x,-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
Co1 Co 8 0.87890 0.12610 0.29810 1.0000
Ti1 Ti 8 0.85037 0.86212 0.17719 1.0000
Ti2 Ti 2 0.00000 0.00000 0.50000 1.0000
Co2 Co 2 0.00000 0.00000 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
Co1 Ti1 3.1223 1 0 0 0 2 2 1 0 v 8
Co1 Ti1 3.0750 1 0 0 0 1 0 -1 0 v 8
Co1 Ti1 3.3037 1 0 0 0 4 1 -1 0 v 8
Ti1 Co2 3.0529 1 0 0 0 1 1 1 0 v 8
Ti2 Co1 3.1282 1 0 0 0 8 0 1 1 v 8
#End of data_0-TOPOS_XAQTOY01_edi;sqc527;EDI