data_global _chemical_name_mineral 'Partheite' loop_ _publ_author_name 'Lazic B' 'Armbruster T' 'Liebich B W' 'Perfler L' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 1866 _journal_page_last 1873 _publ_section_title ; Hydrogen-bond system and dehydration behavior of the natural zeolite partheite Note: room temperature ; _database_code_amcsd 0019713 _chemical_compound_source 'Denezhkin Kamen, Urals Region, Russia' _chemical_formula_sum 'Ca2 Al4 Si4 O21 H10' _cell_length_a 21.5474 _cell_length_b 8.75638 _cell_length_c 9.30578 _cell_angle_alpha 90 _cell_angle_beta 91.5524 _cell_angle_gamma 90 _cell_volume 1755.144 _exptl_crystal_density_diffrn 2.447 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.35596 0.19896 0.04443 0.01130 Al1 0.11617 0.08403 0.60078 0.00693 Al2 0.19981 0.31654 0.28577 0.00626 Si1 0.06721 0.18348 0.28940 0.00653 Si2 0.23984 0.00789 0.46198 0.00596 O1 0.06952 0.01680 0.21617 0.00980 O2 0.07252 0.17210 0.46320 0.01000 O3 0.12242 0.28860 0.22936 0.00940 O4 0.17245 0.03540 0.02491 0.00930 O5 0.20795 0.46651 0.40976 0.00900 O6 0.23450 0.15590 0.36083 0.01090 O7 0.23371 0.36010 0.12194 0.00840 O8 0.00000 0.26270 0.25000 0.00820 O9 0.35277 0.26760 0.29140 0.01250 O10 0.07184 0.50300 0.01580 0.03420 O11 0.45417 0.30490 0.07970 0.02120 H1 0.45520 0.38700 0.14100 0.03800 H2 0.49110 0.31200 0.03300 0.05100 H3 0.32050 0.21600 0.32700 0.03400 H4 0.05100 0.46600 0.09500 0.18000 H5 0.07720 0.60900 0.01400 0.06000 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 0.01260 0.01070 0.01050 -0.00310 -0.00200 0.00020 Al1 0.00720 0.00790 0.00580 0.00050 0.00100 0.00130 Al2 0.00680 0.00640 0.00550 -0.00090 0.00010 0.00040 Si1 0.00590 0.00790 0.00590 0.00000 0.00050 0.00020 Si2 0.00620 0.00610 0.00570 0.00090 0.00070 -0.00030 O1 0.00940 0.01070 0.00950 -0.00030 0.00440 -0.00170 O2 0.01060 0.01170 0.00760 0.00260 0.00040 0.00080 O3 0.00750 0.01100 0.00960 -0.00200 0.00000 0.00120 O4 0.00650 0.00970 0.01190 0.00040 0.00370 -0.00050 O5 0.01010 0.00850 0.00840 0.00040 -0.00160 -0.00110 O6 0.01390 0.00900 0.00990 0.00120 -0.00020 0.00450 O7 0.01120 0.00890 0.00530 -0.00310 0.00230 0.00030 O8 0.00460 0.00880 0.01120 0.00000 -0.00060 0.00000 O9 0.01230 0.01390 0.01140 -0.00510 0.00110 -0.00230 O10 0.03010 0.01240 0.06040 0.00150 0.00620 0.00540 O11 0.01450 0.02650 0.02310 -0.00730 0.00810 -0.01390