data_0-TOPOS_YECTUX_fau;4/4/c17;sqc13519;FAU _database_code_CSD YECTUX _audit_creation_date 9/7/2021 _audit_creation_method ToposPro _chemical_formula_structural fau;4/4/c17;sqc13519;FAU _chemical_name_systematic ; catena-(tri-calcium hexakis(\m~4~-silanetetraolato)-hexa-aluminiummet hylamine). ; _chemical_formula_sum 'ZB0 ZC0' _citation_journal_abbrev LANGMUIR _citation_year 2004 _citation_journal_volume 20 _citation_page_first 9354 _citation_special_details ; Experiment details: The paper describes a number of bonds involving t he Ca atoms which have notbeen represented in the 2D diagram. The for mula given in the paper is (Ca46(CH3NH2)16)(Si100 Al92 O384). Experim ent details: The structure is disordered by symmetry.. File: Y.cif. CENTAT: Al1 Ca1 Ca2 Ca3 SIMPLIG: ZA=CH5N ZB=O4Si ZC=Al ZD=Ca SIMPP AR: METH=Stand; INTRA=V| ; loop_ _publ_author_name 'Gyong HWA JEONG' 'Yang KIM' 'Seff K.' _cell_length_a 24.994 _cell_length_b 24.994 _cell_length_c 24.994 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15613.75 _cell_formula_units_Z 96 _symmetry_space_group_name_H-M 'F d -3' _symmetry_Int_Tables_number 203 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/4-x,1/4-y,z 3 x,1/4-y,1/4-z 4 1/4-x,y,1/4-z 5 z,x,y 6 y,z,x 7 1/4-z,1/4-x,y 8 1/4-y,z,1/4-x 9 z,1/4-x,1/4-y 10 1/4-y,1/4-z,x 11 1/4-z,x,1/4-y 12 y,1/4-z,1/4-x 13 -x,-y,-z 14 1/4+x,1/4+y,-z 15 -x,1/4+y,1/4+z 16 1/4+x,-y,1/4+z 17 -z,-x,-y 18 -y,-z,-x 19 1/4+z,1/4+x,-y 20 1/4+y,-z,1/4+x 21 -z,1/4+x,1/4+y 22 1/4+y,1/4+z,-x 23 1/4+z,-x,1/4+y 24 -y,1/4+z,1/4+x 25 x,1/2+y,1/2+z 26 1/2+x,y,1/2+z 27 1/2+x,1/2+y,z 28 1/4-x,3/4-y,1/2+z 29 3/4-x,1/4-y,1/2+z 30 3/4-x,3/4-y,z 31 x,3/4-y,3/4-z 32 1/2+x,1/4-y,3/4-z 33 1/2+x,3/4-y,1/4-z 34 1/4-x,1/2+y,3/4-z 35 3/4-x,y,3/4-z 36 3/4-x,1/2+y,1/4-z 37 z,1/2+x,1/2+y 38 1/2+z,x,1/2+y 39 1/2+z,1/2+x,y 40 y,1/2+z,1/2+x 41 1/2+y,z,1/2+x 42 1/2+y,1/2+z,x 43 1/4-z,3/4-x,1/2+y 44 3/4-z,1/4-x,1/2+y 45 3/4-z,3/4-x,y 46 1/4-y,1/2+z,3/4-x 47 3/4-y,z,3/4-x 48 3/4-y,1/2+z,1/4-x 49 z,3/4-x,3/4-y 50 1/2+z,1/4-x,3/4-y 51 1/2+z,3/4-x,1/4-y 52 1/4-y,3/4-z,1/2+x 53 3/4-y,1/4-z,1/2+x 54 3/4-y,3/4-z,x 55 1/4-z,1/2+x,3/4-y 56 3/4-z,x,3/4-y 57 3/4-z,1/2+x,1/4-y 58 y,3/4-z,3/4-x 59 1/2+y,1/4-z,3/4-x 60 1/2+y,3/4-z,1/4-x 61 -x,1/2-y,1/2-z 62 1/2-x,-y,1/2-z 63 1/2-x,1/2-y,-z 64 1/4+x,3/4+y,1/2-z 65 3/4+x,1/4+y,1/2-z 66 3/4+x,3/4+y,-z 67 -x,3/4+y,3/4+z 68 1/2-x,1/4+y,3/4+z 69 1/2-x,3/4+y,1/4+z 70 1/4+x,1/2-y,3/4+z 71 3/4+x,-y,3/4+z 72 3/4+x,1/2-y,1/4+z 73 -z,1/2-x,1/2-y 74 1/2-z,-x,1/2-y 75 1/2-z,1/2-x,-y 76 -y,1/2-z,1/2-x 77 1/2-y,-z,1/2-x 78 1/2-y,1/2-z,-x 79 1/4+z,3/4+x,1/2-y 80 3/4+z,1/4+x,1/2-y 81 3/4+z,3/4+x,-y 82 1/4+y,1/2-z,3/4+x 83 3/4+y,-z,3/4+x 84 3/4+y,1/2-z,1/4+x 85 -z,3/4+x,3/4+y 86 1/2-z,1/4+x,3/4+y 87 1/2-z,3/4+x,1/4+y 88 1/4+y,3/4+z,1/2-x 89 3/4+y,1/4+z,1/2-x 90 3/4+y,3/4+z,-x 91 1/4+z,1/2-x,3/4+y 92 3/4+z,-x,3/4+y 93 3/4+z,1/2-x,1/4+y 94 -y,3/4+z,3/4+x 95 1/2-y,1/4+z,3/4+x 96 1/2-y,3/4+z,1/4+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 ZC1 ZC 96 0.37160 0.05670 0.28660 1.0000 ZB1 ZB 96 0.30251 0.12297 0.21673 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 ZC1 ZB1 3.1650 1 0 0 0 88 0 -1 0 v 96 ZC1 ZB1 2.9623 1 0 0 0 1 0 0 0 v 96 ZC1 ZB1 3.2823 1 0 0 0 79 0 -1 0 v 96 ZC1 ZB1 3.0896 1 0 0 0 87 0 -1 0 v 96 #End of data_0-TOPOS_YECTUX_fau;4/4/c17;sqc13519;FAU