data_global _chemical_name_mineral 'Chabazite-Ca' loop_ _publ_author_name 'Calligaris M' 'Nardin G' 'Randaccio L' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 602 _journal_page_last 605 _publ_section_title ; Cation-site location in a natural chabazite ; _database_code_amcsd 0017693 _chemical_compound_source 'Northeast Azerbaijan' _chemical_formula_sum 'Ca1.359 Sr.291 Al3.804 Si8.304 O31.68 H15.36' _cell_length_a 9.421 _cell_length_b 9.421 _cell_length_c 9.421 _cell_angle_alpha 94.20 _cell_angle_beta 94.20 _cell_angle_gamma 94.20 _cell_volume 829.077 _exptl_crystal_density_diffrn 1.879 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-z,-y' '-z,-x,-y' 'y,x,z' 'y,z,x' '-z,-y,-x' '-x,-y,-z' 'x,z,y' 'z,x,y' '-y,-x,-z' '-y,-z,-x' 'z,y,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 Ca1 0.20380 0.20380 0.20380 0.43650 ? Sr1 0.20380 0.20380 0.20380 0.09350 ? Ca2 0.40650 0.40650 0.40650 0.19760 ? Sr2 0.40650 0.40650 0.40650 0.04240 ? Ca3 0.00000 0.00000 0.00000 0.09060 ? Sr3 0.00000 0.00000 0.00000 0.01940 ? Al1 0.10440 0.33380 0.87490 0.31700 ? Si1 0.10440 0.33380 0.87490 0.69200 ? O1 0.26380 -0.26380 0.00000 1.00000 ? O2 0.15480 -0.15480 0.50000 1.00000 ? O3 0.25150 0.25150 0.89460 1.00000 ? O4 0.02480 0.02480 0.32770 1.00000 ? Wat5 0.41800 0.41800 0.75990 0.57000 0.06839 Wat6 0.50000 0.50000 0.00000 0.50000 0.07346 Wat7 0.20240 0.31010 0.49130 0.23000 0.12538 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 Ca1 0.08755 0.08755 0.05467 0.05467 0.05467 0.05467 Sr1 0.08755 0.08755 0.05467 0.05467 0.05467 0.05467 Ca2 0.05378 0.05378 0.05378 -0.00844 -0.00844 -0.00844 Sr2 0.05378 0.05378 0.05378 -0.00844 -0.00844 -0.00844 Ca3 0.07511 0.07155 0.07155 0.02622 0.02622 0.02622 Sr3 0.07511 0.07155 0.07155 0.02622 0.02622 0.02622 Al1 0.01244 0.01022 0.01644 0.00089 0.00089 0.00000 Si1 0.01244 0.01022 0.01644 0.00089 0.00089 0.00000 O1 0.02889 0.02889 0.04933 -0.00044 -0.01467 -0.01467 O2 0.03378 0.03378 0.01200 0.00622 0.00222 0.00222 O3 0.02356 0.02356 0.05600 0.00978 0.00311 0.00311 O4 0.02800 0.02800 0.04311 0.01067 0.00667 0.00667