data_global _chemical_name_mineral 'Chabazite-Ca' 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 Note: Occupancies invented to match formula and refinement Sample: C 1a, triclinic refinement ; _database_code_amcsd 0014780 _chemical_compound_source 'Wasson's Bluff, Two Island, Nova Scotia, Canada' _chemical_formula_sum 'Ca1.01 Na.226 K.164 Si8.821 Al3.166 O24' _cell_length_a 9.4094 _cell_length_b 9.3955 _cell_length_c 9.4012 _cell_angle_alpha 94.337 _cell_angle_beta 94.269 _cell_angle_gamma 94.403 _cell_volume 823.601 _exptl_crystal_density_diffrn 1.551 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_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 CaX1 0.22580 0.22690 0.22620 0.15000 0.05953 NaX1 0.22580 0.22690 0.22620 0.02800 0.05953 KX1 0.22580 0.22690 0.22620 0.02200 0.05953 CaX2A 0.58170 0.23440 0.58190 0.02000 0.00887 NaX2A 0.58170 0.23440 0.58190 0.00500 0.00887 KX2A 0.58170 0.23440 0.58190 0.00500 0.00887 CaX2B 0.57760 0.58030 0.23630 0.02000 0.03926 NaX2B 0.57760 0.58030 0.23630 0.00500 0.03926 KX2B 0.57760 0.58030 0.23630 0.00500 0.03926 CaX2C 0.23810 0.57880 0.57950 0.02000 0.04179 NaX2C 0.23810 0.57880 0.57950 0.00500 0.04179 KX2C 0.23810 0.57880 0.57950 0.00500 0.04179 CaX3 0.40230 0.40800 0.40440 0.16000 0.06079 NaX3 0.40230 0.40800 0.40440 0.04000 0.06079 KX3 0.40230 0.40800 0.40440 0.03000 0.06079 CaX4A 0.50000 0.00000 0.50000 0.09000 0.12159 NaX4A 0.50000 0.00000 0.50000 0.02000 0.12159 KX4A 0.50000 0.00000 0.50000 0.01000 0.12159 CaX4B 0.50000 0.50000 0.00000 0.09000 0.12412 NaX4B 0.50000 0.50000 0.00000 0.02000 0.12412 KX4B 0.50000 0.50000 0.00000 0.01000 0.12412 CaX4C 0.00000 0.50000 0.50000 0.09000 0.12792 NaX4C 0.00000 0.50000 0.50000 0.02000 0.12792 KX4C 0.00000 0.50000 0.50000 0.01000 0.12792 Si1 0.33310 0.10540 -0.12270 0.69640 0.01178 Al1 0.33310 0.10540 -0.12270 0.30200 0.01178 Si2 0.33430 -0.12320 0.10490 0.68640 0.01203 Al2 0.33430 -0.12320 0.10490 0.31200 0.01203 Si3 0.10400 -0.12430 0.33470 0.67940 0.01229 Al3 0.10400 -0.12430 0.33470 0.31900 0.01229 Si4 0.10370 0.33390 -0.12500 0.74640 0.01140 Al4 0.10370 0.33390 -0.12500 0.25200 0.01140 Si5 -0.12460 0.33230 0.10370 0.80000 0.01203 Al5 -0.12460 0.33230 0.10370 0.20000 0.01203 Si6 -0.12310 0.10410 0.33170 0.80200 0.01229 Al6 -0.12310 0.10410 0.33170 0.19800 0.01229 O1A -0.26030 0.00110 0.25970 1.00000 0.03166 O1B 0.26340 -0.26050 -0.00280 1.00000 0.03293 O1C 0.00150 0.26350 -0.26470 1.00000 0.03546 O2A -0.15080 0.49830 0.15080 1.00000 0.02533 O2B 0.15350 -0.15180 0.50260 1.00000 0.02786 O2C 0.49940 0.15250 -0.15340 1.00000 0.02660 O3A 0.25250 -0.11020 0.25370 1.00000 0.03420 O3B 0.25180 0.25420 -0.10710 1.00000 0.03293 O3C -0.10620 0.25150 0.25120 1.00000 0.03166 O4A 0.02260 0.32190 0.02250 1.00000 0.03166 O4B 0.02540 0.02510 0.32360 1.00000 0.02913 O4C 0.32480 0.02690 0.02730 1.00000 0.02913 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 CaX1 0.06468 0.07375 0.06546 0.05750 0.05489 0.05789 NaX1 0.06468 0.07375 0.06546 0.05750 0.05489 0.05789 KX1 0.06468 0.07375 0.06546 0.05750 0.05489 0.05789 Si1 0.01063 0.00972 0.01504 0.00088 -0.00133 0.00133 Al1 0.01063 0.00972 0.01504 0.00088 -0.00133 0.00133 Si2 0.00930 0.01678 0.01017 -0.00044 0.00133 0.00044 Al2 0.00930 0.01678 0.01017 -0.00044 0.00133 0.00044 Si3 0.01152 0.01678 0.00885 0.00133 0.00133 -0.00088 Al3 0.01152 0.01678 0.00885 0.00133 0.00133 -0.00088 Si4 0.01107 0.00883 0.01415 0.00177 -0.00044 0.00000 Al4 0.01107 0.00883 0.01415 0.00177 -0.00044 0.00000 Si5 0.01506 0.00883 0.01150 0.00000 0.00044 -0.00044 Al5 0.01506 0.00883 0.01150 0.00000 0.00044 -0.00044 Si6 0.01550 0.01148 0.00973 0.00133 -0.00044 0.00000 Al6 0.01550 0.01148 0.00973 0.00133 -0.00044 0.00000 O1A 0.02436 0.03709 0.02831 -0.00929 -0.00177 -0.00795 O1B 0.02702 0.02738 0.03981 -0.00310 0.01195 0.00928 O1C 0.04386 0.03091 0.02654 -0.01327 -0.01593 0.00265 O2A 0.03145 0.01104 0.03273 0.00221 -0.00177 -0.00177 O2B 0.03721 0.03356 0.01150 0.00442 0.00044 0.00044 O2C 0.01506 0.03091 0.03317 0.00177 -0.00133 0.00309 O3A 0.01949 0.06315 0.02123 0.00796 0.00930 0.00663 O3B 0.01905 0.02120 0.05838 0.00929 0.00487 0.00354 O3C 0.05272 0.02164 0.01902 0.00088 0.00133 0.00619 O4A 0.03101 0.03754 0.03052 0.00840 0.01284 0.01016 O4B 0.02924 0.02650 0.03538 0.01283 0.00531 0.00884 O4C 0.03544 0.02517 0.03008 0.00796 0.00310 0.00707