data_global _chemical_name_mineral 'Chabazite-Ca' loop_ _publ_author_name 'Gualtieri A F' _journal_name_full 'Journal of Applied Crystallography' _journal_volume 33 _journal_year 2000 _journal_page_first 267 _journal_page_last 278 _publ_section_title ; Accuracy of XRPD QPA using the combined Rietveld-RIR method ; _database_code_amcsd 0012861 _chemical_compound_source 'Keller, Nidda, Germany' _chemical_formula_sum '(Si8.52 Al3.48) O42.15 Ca1.74 H36.3' _cell_length_a 9.39692 _cell_length_b 9.39692 _cell_length_c 9.39692 _cell_angle_alpha 93.866 _cell_angle_beta 93.866 _cell_angle_gamma 93.866 _cell_volume 823.834 _exptl_crystal_density_diffrn 2.245 _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 Si 0.10480 0.32600 0.87020 0.71000 0.03500 Al 0.10480 0.32600 0.87020 0.29000 0.03500 O1 0.25670 0.74330 0.00000 1.00000 0.03300 O2 0.14550 0.85450 0.50000 1.00000 0.03200 O3 0.26190 0.26190 0.88440 1.00000 0.06900 O4 0.01160 0.01160 0.31360 1.00000 0.06100 Ca1 0.00000 0.00000 0.00000 0.10000 0.02200 Ca2 0.19650 0.19650 0.19650 0.07000 0.08000 Ca3 0.38440 0.38440 0.38440 0.03000 0.07100 Ca4 0.61670 0.61670 0.19170 0.24000 0.08000 Wat1 0.50000 0.50000 0.00000 0.85000 0.07000 Wat2 0.26640 0.26640 0.53700 0.63000 0.19000 Wat3 0.23370 0.38930 0.51160 0.46000 0.08000 Wat4 0.37440 -0.37440 0.50000 0.43000 0.07000 Wat5 0.58220 0.58220 0.49720 0.31000 0.08000 Wat6 0.24370 0.24370 0.24370 0.93000 0.07000