data_global _chemical_name_mineral 'Chabazite-Na' loop_ _publ_author_name 'Mazzi F' 'Galli E' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1983 _journal_year 1983 _journal_page_first 461 _journal_page_last 480 _publ_section_title ; The tetrahedral framework of chabazite Locality: Richmond, Melbourne, Victoria, Australia Note: Occupancies invented to match formula and refinement Note: This structure matches the reported bond lengths for C 4b, not C 4a Sample: C 4a, triclinic refinement ; _chemical_formula_sum 'Na.84 Ca.581 K.269 (Si7.984 Al4.016) O24' _cell_length_a 9.4410 _cell_length_b 9.4344 _cell_length_c 9.4375 _cell_angle_alpha 94.214 _cell_angle_beta 94.080 _cell_angle_gamma 94.104 _cell_volume 833.707 _exptl_crystal_density_diffrn 1.533 _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 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 NaX1 0.20900 0.20850 0.20810 0.15000 0.05953 CaX1 0.20900 0.20850 0.20810 0.11000 0.05953 KX1 0.20900 0.20850 0.20810 0.04000 0.05953 NaX2A 0.57650 0.21520 0.57830 0.01500 0.06206 CaX2A 0.57650 0.21520 0.57830 0.01100 0.06206 KX2A 0.57650 0.21520 0.57830 0.01400 0.06206 NaX2B 0.57470 0.58080 0.21480 0.01500 0.06079 CaX2B 0.57470 0.58080 0.21480 0.01100 0.06079 KX2B 0.57470 0.58080 0.21480 0.01400 0.06079 NaX2C 0.20920 0.56860 0.57580 0.01500 0.05319 CaX2C 0.20920 0.56860 0.57580 0.01100 0.05319 KX2C 0.20920 0.56860 0.57580 0.01400 0.05319 NaX3 0.40380 0.40180 0.40330 0.12000 0.10512 CaX3 0.40380 0.40180 0.40330 0.08000 0.10512 KX3 0.40380 0.40180 0.40330 0.03000 0.10512 NaX4A 0.50000 0.00000 0.50000 0.07000 0.14692 CaX4A 0.50000 0.00000 0.50000 0.04500 0.14692 KX4A 0.50000 0.00000 0.50000 0.01500 0.14692 NaX4B 0.50000 0.50000 0.00000 0.07000 0.14818 CaX4B 0.50000 0.50000 0.00000 0.04500 0.14818 KX4B 0.50000 0.50000 0.00000 0.01500 0.14818 NaX4C 0.00000 0.50000 0.50000 0.07000 0.15451 CaX4C 0.00000 0.50000 0.50000 0.04500 0.15451 KX4C 0.00000 0.50000 0.50000 0.01500 0.15451 Si1 0.33300 0.10320 -0.12510 0.65900 0.01191 Al1 0.33300 0.10320 -0.12510 0.34100 0.01191 Si2 0.33220 -0.12490 0.10350 0.62100 0.01203 Al2 0.33220 -0.12490 0.10350 0.37900 0.01203 Si3 0.10310 -0.12460 0.33210 0.70200 0.01165 Al3 0.10310 -0.12460 0.33210 0.29800 0.01165 Si4 0.10270 0.33210 -0.12460 0.68400 0.01178 Al4 0.10270 0.33210 -0.12460 0.31600 0.01178 Si5 -0.12450 0.33290 0.10360 0.63500 0.01254 Al5 -0.12450 0.33290 0.10360 0.36500 0.01254 Si6 -0.12390 0.10380 0.33340 0.69100 0.01191 Al6 -0.12390 0.10380 0.33340 0.30900 0.01191 O1A -0.26500 0.00130 0.26580 1.00000 0.03546 O1B 0.26540 -0.26560 -0.00120 1.00000 0.03546 O1C 0.00040 0.26370 -0.26420 1.00000 0.03166 O2A -0.14940 0.50040 0.15050 1.00000 0.03040 O2B 0.14930 -0.15070 0.49900 1.00000 0.02660 O2C 0.50000 0.15090 -0.15100 1.00000 0.02913 O3A 0.25130 -0.10840 0.25190 1.00000 0.03166 O3B 0.25250 0.25170 -0.10960 1.00000 0.03040 O3C -0.10720 0.25260 0.25340 1.00000 0.03293 O4A 0.02410 0.31840 0.02320 1.00000 0.03420 O4B 0.02240 0.02300 0.31680 1.00000 0.03040 O4C 0.31700 0.02360 0.02270 1.00000 0.03166 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 NaX1 0.06788 0.06999 0.06647 0.06158 0.06070 0.06199 CaX1 0.06788 0.06999 0.06647 0.06158 0.06070 0.06199 KX1 0.06788 0.06999 0.06647 0.06158 0.06070 0.06199 Si1 0.00804 0.01204 0.01517 0.00134 -0.00045 0.00089 Al1 0.00804 0.01204 0.01517 0.00134 -0.00045 0.00089 Si2 0.00938 0.01650 0.01026 -0.00178 0.00179 0.00045 Al2 0.00938 0.01650 0.01026 -0.00178 0.00179 0.00045 Si3 0.01206 0.01382 0.00892 0.00134 0.00223 -0.00045 Al3 0.01206 0.01382 0.00892 0.00134 0.00223 -0.00045 Si4 0.01027 0.00892 0.01651 0.00268 0.00179 -0.00223 Al4 0.01027 0.00892 0.01651 0.00268 0.00179 -0.00223 Si5 0.01608 0.00936 0.01249 -0.00134 0.00134 0.00223 Al5 0.01608 0.00936 0.01249 -0.00134 0.00134 0.00223 Si6 0.01563 0.01159 0.00848 0.00089 -0.00357 0.00134 Al6 0.01563 0.01159 0.00848 0.00089 -0.00357 0.00134 O1A 0.03215 0.03834 0.03034 -0.01339 0.00045 -0.00758 O1B 0.03483 0.03566 0.03168 0.00089 -0.00759 -0.00624 O1C 0.03573 0.02809 0.02721 -0.00892 -0.00803 -0.00223 O2A 0.03751 0.01427 0.03748 0.00357 -0.00446 0.00223 O2B 0.03930 0.02898 0.01249 -0.00134 0.00625 -0.00045 O2C 0.01786 0.03968 0.03078 0.00357 0.00446 0.00223 O3A 0.02367 0.05483 0.01829 -0.00268 0.01071 0.00045 O3B 0.01340 0.02006 0.05800 0.00402 -0.00045 0.00134 O3C 0.05448 0.02229 0.02275 0.00134 0.00089 0.00669 O4A 0.03260 0.03745 0.03435 0.00669 0.01071 0.00981 O4B 0.02724 0.03433 0.03480 0.01249 0.00982 0.01293 O4C 0.03483 0.02987 0.03257 0.00625 0.00759 0.01070