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: T = 275 C ; _database_code_amcsd 0019715 _chemical_compound_source 'Denezhkin Kamen, Urals Region, Russia' _chemical_formula_sum 'Ca2 Al4 Si4 O17' _cell_length_a 20.82 _cell_length_b 9.350 _cell_length_c 8.359 _cell_angle_alpha 90 _cell_angle_beta 78.86 _cell_angle_gamma 90 _cell_volume 1596.561 _exptl_crystal_density_diffrn 2.381 _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 0.33810 0.18780 0.06360 0.04850 Al1 0.09250 0.11230 0.63910 0.04520 Al2 0.20410 0.31300 0.28660 0.04190 Si1 0.06240 0.20070 0.29690 0.04380 Si2 0.24150 0.05250 0.45260 0.03940 O1 0.06970 0.05700 0.30360 0.09000 O2 0.05390 0.18470 0.49030 0.04500 O3 0.12910 0.29540 0.22520 0.05000 O4 0.17600 -0.09840 0.06590 0.05500 O5 0.19680 0.43100 0.45060 0.04300 O6 0.25250 0.15740 0.29240 0.04400 O7 0.25390 0.38420 0.39060 0.04000 O8 0.00000 0.28690 0.25000 0.03700 O9 0.41780 0.27200 0.18860 0.06400 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 0.06400 0.05900 0.02900 -0.00400 -0.02300 -0.00300 Al1 0.06600 0.04700 0.02800 -0.00300 -0.02300 0.00000 Al2 0.05800 0.04400 0.02800 0.00100 -0.01800 0.00200 Si1 0.05800 0.04800 0.03200 0.00700 -0.02300 -0.00500 Si2 0.06000 0.03300 0.03200 0.00200 -0.02600 -0.00500 O1 0.12200 0.06500 0.09600 0.02300 -0.05400 -0.04100 O2 0.06300 0.04600 0.03000 -0.00300 -0.01500 0.01400 O3 0.05800 0.06800 0.02900 -0.00400 -0.02400 0.00700 O4 0.05000 0.05000 0.06800 -0.00800 -0.02300 0.01200 O5 0.04800 0.04900 0.03600 -0.00400 -0.02200 -0.00100 O6 0.06600 0.05000 0.02500 -0.00500 -0.02600 0.00400 O7 0.05600 0.04400 0.02500 -0.00600 -0.02300 0.00400 O8 0.05600 0.02400 0.03200 0.00000 -0.01300 0.00000 O9 0.07700 0.09300 0.02600 0.00200 -0.02300 -0.02600