data_0-TOPOS_PANRUS01_cha;4/4/h7;sqc5575;CHA
_database_code_CSD                  PANRUS01
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        cha;4/4/h7;sqc5575;CHA
_chemical_name_systematic
;
catena-(Aluminosilicophosphate morpholine hydrate clathrate). 
;
_chemical_formula_sum               'Sc0 Al0'
_citation_journal_abbrev            J.PHYS.CHEM.B
_citation_year                      2003
_citation_journal_volume            107
_citation_page_first                9655
_citation_special_details
;
Experiment details: A third of the morpholinium molecules are protona
ted. Experiment details: The study was carried out at room temperatur
e,in the range 283-303K. Experiment details: The aluminium site is pa
rtially occupied by cobalt in the ratio 0.81Al:0.19Coand the phosphor
us site is partially occupied by silicon in the ratio0.95P:0.05Si; th
e morpholine molecules are disordered about the three-foldaxis.. File
: search24.cif. 
CENTAT: Al1
SIMPLIG: Sc=O4P Ti=O2| 
;
loop_
_publ_author_name
'Martucci A.'
'Alberti A.'
'Cruciani G.'
'Frache A.'
'Coluccia S.'
'Marchese L.'
_cell_length_a                      13.8
_cell_length_b                      13.8
_cell_length_c                      14.825
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        2445.026
_cell_formula_units_Z               18
_symmetry_space_group_name_H-M      'R -3'
_symmetry_Int_Tables_number         148
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3-x,1/3-y,1/3-z
14 1/3-x,2/3-y,2/3-z
15 2/3+y,1/3-x+y,1/3-z
16 1/3+y,2/3-x+y,2/3-z
17 2/3+x-y,1/3+x,1/3-z
18 1/3+x-y,2/3+x,2/3-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
Al1 Al 18 0.99590 0.22500 0.10240 1.0000
Sc1 Sc 18 0.99456 0.22278 0.88824 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
Al1 Sc1 3.1750 1 0 0 0 1 0 0 -1 v 18
Al1 Sc1 3.1121 1 0 0 0 5 1 1 1 v 18
Al1 Sc1 3.1404 1 0 0 0 6 0 -1 1 v 18
Al1 Sc1 3.1174 1 0 0 0 11 1 1 -1 v 18
#End of data_0-TOPOS_PANRUS01_cha;4/4/h7;sqc5575;CHA