data_global _chemical_name_mineral 'Sodalite' loop_ _publ_author_name 'Ballirano P' 'Maras A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 17 _journal_year 2005 _journal_page_first 805 _journal_page_last 812 _publ_section_title ; Crystal chemical and structural characterization of an unusual CO3-bearing sodalite-group mineral ; _database_code_amcsd 0007133 _chemical_compound_source 'Mt. Vesuvio, Italy' _chemical_formula_sum 'Na2.64 K.7 Ca.616 Si3 Al3 O13.986 S.384 Cl.47 C.15' _cell_length_a 9.0352 _cell_length_b 9.0352 _cell_length_c 9.0352 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 737.587 _exptl_crystal_density_diffrn 2.398 _symmetry_space_group_name_H-M 'P -4 3 n' loop_ _space_group_symop_operation_xyz 'x,y,z' '-z,x,-y' '-y,z,-x' '-x,y,-z' '1/2+x,1/2-z,1/2-y' '1/2+z,1/2-y,1/2-x' '1/2+y,1/2-x,1/2-z' '1/2+x,1/2+z,1/2+y' '1/2+z,1/2+y,1/2+x' '1/2+y,1/2+x,1/2+z' '-z,-x,y' '-y,-z,x' '-x,-y,z' 'z,-x,-y' 'y,-z,-x' 'x,-y,-z' '1/2-x,1/2+z,1/2-y' '1/2-z,1/2+y,1/2-x' '1/2-y,1/2+x,1/2-z' '1/2-x,1/2-z,1/2+y' '1/2-z,1/2-y,1/2+x' '1/2-y,1/2-x,1/2+z' 'z,x,y' 'y,z,x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv NaM3 0.73600 0.73600 0.73600 0.19000 0.04500 KM3 0.73600 0.73600 0.73600 0.04600 0.04500 CaM3 0.73600 0.73600 0.73600 0.00400 0.04500 NaM2 0.68710 0.68710 0.68710 0.47000 0.02900 CaM2 0.68710 0.68710 0.68710 0.15000 0.02900 KM1 0.65900 0.65900 0.65900 0.12900 0.02200 Si 0.25000 0.50000 0.00000 1.00000 0.00940 Al 0.25000 0.00000 0.50000 1.00000 0.00960 O1 0.14265 0.15237 0.45424 1.00000 0.02000 S 0.46050 0.46050 0.46050 0.09600 0.03600 Cl 0.00000 0.00000 0.00000 0.47000 0.06000 C 0.00000 0.00000 0.00000 0.15000 0.06000 O2a 0.63800 0.51800 0.46100 0.05880 0.05000 O2b 0.37300 0.40800 0.47000 0.03200 0.05000 O2c 0.37900 0.34600 0.43500 0.03200 0.05000 O2d 0.60000 0.60000 0.60000 0.12800 0.05000 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 NaM3 0.04460 0.04460 0.04460 0.03500 0.03500 0.03500 KM3 0.04460 0.04460 0.04460 0.03500 0.03500 0.03500 CaM3 0.04460 0.04460 0.04460 0.03500 0.03500 0.03500 NaM2 0.02930 0.02930 0.02930 0.01040 0.01040 0.01040 CaM2 0.02930 0.02930 0.02930 0.01040 0.01040 0.01040 KM1 0.02240 0.02240 0.02240 0.00290 0.00290 0.00290 Si 0.00810 0.01010 0.01010 0.00000 0.00000 0.00000 Al 0.00870 0.01000 0.01000 0.00000 0.00000 0.00000 O1 0.01770 0.01830 0.02400 0.00960 0.00160 0.00040