data_global _chemical_name_mineral 'Carletonite' loop_ _publ_author_name 'Chao G Y' _journal_name_full 'American Mineralogist' _journal_volume 57 _journal_year 1972 _journal_page_first 765 _journal_page_last 778 _publ_section_title ; The crystal structure of carletonite, KNa4Ca4Si8O18(CO3)4(F,OH).H2O, a double-sheet silicate ; _database_code_amcsd 287 _chemical_formula_sum 'Si7.748 Al.112 Ca3.76 K.882 Na3.658 C4 O31.373 F.41 H3.28' _cell_length_a 13.178 _cell_length_b 13.178 _cell_length_c 16.695 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 2899.249 _exptl_crystal_density_diffrn 2.408 _symmetry_space_group_name_H-M 'P 4/m b m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' '1/2+y,1/2+x,-z' 'y,-x,-z' '-y,x,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' 'x,y,-z' '-x,-y,z' '1/2+y,1/2+x,z' '1/2-y,1/2-x,-z' '-y,x,-z' 'y,-x,z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.0731 0.2644 0.4077 0.965 Si2 0.2162 0.1189 0.3077 0.972 Al2 0.2162 0.1189 0.3077 0.028 Ca 0.0604 0.1773 0.1416 0.94 K 0.5 0.0 0.2962 0.882 Na1 0.0 0.0 0.2754 0.923 Na2 0.1399 0.6399 0.1424 0.905 Na3 0.2227 0.2773 0.0 0.925 C1 0.2127 0.0572 0.0 1.0 C2 0.1197 0.3803 0.1674 1.0 O1 0.1475 0.1807 0.3722 1.0 O2 0.2718 0.0308 0.3559 1.0 O3 0.1517 0.0783 0.2357 1.0 O4 0.3072 0.1928 0.2776 1.0 O5 0.1251 0.3749 0.402 1.0 O6 0.0509 0.2358 0.5 1.0 O7 0.211 0.1046 0.0674 0.97 O8 0.1834 0.3166 0.136 0.984 O9 0.0389 0.2146 0.0 0.969 O10 0.0306 0.3497 0.1825 0.913 Wat11 0.0 0.0 0.4157 0.791 Wat12 0.4452 0.0548 0.0 0.554 O-H13 0.0 0.0 0.1179 0.59 F13 0.0 0.0 0.1179 0.41 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.00897 0.01091 0.0113 -0.00246 -0.00134 -0.00245 Si2 0.01003 0.00924 0.012 0.00185 -0.00045 0.00123 Al2 0.01003 0.00924 0.012 0.00185 -0.00045 0.00123 Ca 0.00862 0.00845 0.01031 -0.00018 -0.00022 0.0 K 0.0256 0.0256 0.03205 0.0 0.0 0.0 Na1 0.01214 0.01214 0.0216 0.0 0.0 0.0 Na2 0.02173 0.02173 0.02528 -0.02252 -0.01449 0.01449 Na3 0.01944 0.01944 0.01144 -0.01152 0.0 0.0 C1 0.01346 0.01504 0.01638 0.00334 0.0 0.0 C2 0.02261 0.02261 0.02542 -0.00132 0.00189 -0.00189 O1 0.02833 0.02622 0.02584 0.00282 0.00312 -0.00959 O2 0.02164 0.01821 0.02203 0.00018 -0.00546 0.00145 O3 0.0139 0.01496 0.01949 -0.0007 -0.00134 -0.00089 O4 0.019 0.019 0.01723 -0.00079 -0.00669 0.00669 O5 0.02059 0.02059 0.02499 -0.00554 0.00022 -0.00022 O6 0.02419 0.02076 0.02287 -0.00607 0.0 0.0 O7 0.019 0.0146 0.01384 0.00352 0.00011 -0.00078 O8 0.0154 0.0154 0.02429 -0.00801 0.0078 -0.0078 O9 0.01355 0.0395 0.01214 0.00396 0.0 0.0 O10 0.01284 0.01196 0.02838 -0.00176 0.0058 -0.00791 Wat11 0.05243 0.05243 0.04208 0.0 0.0 0.0 Wat12 0.10927 0.10927 0.134 -0.08384 0.0 0.0 O-H13 0.01443 0.01443 0.02104 0.0 0.0 0.0 F13 0.01443 0.01443 0.02104 0.0 0.0 0.0