data_global _chemical_name_mineral 'Tschortnerite' loop_ _publ_author_name 'Effenberger H' 'Giester G' 'Krause W' 'Bernhardt H J' _journal_name_full 'American Mineralogist' _journal_volume 83 _journal_year 1998 _journal_page_first 607 _journal_page_last 617 _publ_section_title ; Tschortnerite, a copper-bearing zeolite from the Bellberg volcano, Eifel, Germany ; _database_code_amcsd 0002008 _chemical_formula_sum 'Ca22.48 Sr4.32 K2.88 Ba1.2 Cu12 (Si48 Al48) O305.862 Cl.224 H195.724' _cell_length_a 31.62 _cell_length_b 31.62 _cell_length_c 31.62 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 31614.451 _exptl_crystal_density_diffrn 2.114 _symmetry_space_group_name_H-M 'F m 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'z,-x,y' 'z,1/2-x,1/2+y' '1/2+z,-x,1/2+y' '1/2+z,1/2-x,y' '-y,z,-x' '-y,1/2+z,1/2-x' '1/2-y,z,1/2-x' '1/2-y,1/2+z,-x' 'x,-y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' '-z,x,-y' '-z,1/2+x,1/2-y' '1/2-z,x,1/2-y' '1/2-z,1/2+x,-y' 'y,-z,x' 'y,1/2-z,1/2+x' '1/2+y,-z,1/2+x' '1/2+y,1/2-z,x' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' 'x,-z,-y' 'x,1/2-z,1/2-y' '1/2+x,-z,1/2-y' '1/2+x,1/2-z,-y' '-z,y,x' '-z,1/2+y,1/2+x' '1/2-z,y,1/2+x' '1/2-z,1/2+y,x' 'y,-x,-z' 'y,1/2-x,1/2-z' '1/2+y,-x,1/2-z' '1/2+y,1/2-x,-z' '-x,z,y' '-x,1/2+z,1/2+y' '1/2-x,z,1/2+y' '1/2-x,1/2+z,y' 'z,-y,-x' 'z,1/2-y,1/2-x' '1/2+z,-y,1/2-x' '1/2+z,1/2-y,-x' '-y,x,z' '-y,1/2+x,1/2+z' '1/2-y,x,1/2+z' '1/2-y,1/2+x,z' 'x,z,y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' '-z,-y,-x' '-z,1/2-y,1/2-x' '1/2-z,-y,1/2-x' '1/2-z,1/2-y,-x' 'y,x,z' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' '-x,-z,-y' '-x,1/2-z,1/2-y' '1/2-x,-z,1/2-y' '1/2-x,1/2-z,-y' 'z,y,x' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' '-y,-x,-z' '-y,1/2-x,1/2-z' '1/2-y,-x,1/2-z' '1/2-y,1/2-x,-z' 'z,x,-y' 'z,1/2+x,1/2-y' '1/2+z,x,1/2-y' '1/2+z,1/2+x,-y' '-y,-z,x' '-y,1/2-z,1/2+x' '1/2-y,-z,1/2+x' '1/2-y,1/2-z,x' 'x,y,-z' 'x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '1/2+x,1/2+y,-z' '-z,-x,y' '-z,1/2-x,1/2+y' '1/2-z,-x,1/2+y' '1/2-z,1/2-x,y' 'y,z,-x' 'y,1/2+z,1/2-x' '1/2+y,z,1/2-x' '1/2+y,1/2+z,-x' '-x,-y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-z,x,y' '-z,1/2+x,1/2+y' '1/2-z,x,1/2+y' '1/2-z,1/2+x,y' 'y,-z,-x' 'y,1/2-z,1/2-x' '1/2+y,-z,1/2-x' '1/2+y,1/2-z,-x' '-x,y,z' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' 'z,-x,-y' 'z,1/2-x,1/2-y' '1/2+z,-x,1/2-y' '1/2+z,1/2-x,-y' '-y,z,x' '-y,1/2+z,1/2+x' '1/2-y,z,1/2+x' '1/2-y,1/2+z,x' 'x,-y,-z' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,z,-y' '-x,1/2+z,1/2-y' '1/2-x,z,1/2-y' '1/2-x,1/2+z,-y' 'z,-y,x' 'z,1/2-y,1/2+x' '1/2+z,-y,1/2+x' '1/2+z,1/2-y,x' '-y,x,-z' '-y,1/2+x,1/2-z' '1/2-y,x,1/2-z' '1/2-y,1/2+x,-z' 'x,-z,y' 'x,1/2-z,1/2+y' '1/2+x,-z,1/2+y' '1/2+x,1/2-z,y' '-z,y,-x' '-z,1/2+y,1/2-x' '1/2-z,y,1/2-x' '1/2-z,1/2+y,-x' 'y,-x,z' 'y,1/2-x,1/2+z' '1/2+y,-x,1/2+z' '1/2+y,1/2-x,z' '-x,-z,y' '-x,1/2-z,1/2+y' '1/2-x,-z,1/2+y' '1/2-x,1/2-z,y' 'z,y,-x' 'z,1/2+y,1/2-x' '1/2+z,y,1/2-x' '1/2+z,1/2+y,-x' '-y,-x,z' '-y,1/2-x,1/2+z' '1/2-y,-x,1/2+z' '1/2-y,1/2-x,z' 'x,z,-y' 'x,1/2+z,1/2-y' '1/2+x,z,1/2-y' '1/2+x,1/2+z,-y' '-z,-y,x' '-z,1/2-y,1/2+x' '1/2-z,-y,1/2+x' '1/2-z,1/2-y,x' 'y,x,-z' 'y,1/2+x,1/2-z' '1/2+y,x,1/2-z' '1/2+y,1/2+x,-z' '-z,-x,-y' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' 'y,z,x' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' 'z,x,y' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '-y,-z,-x' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-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 0.09965 0.09965 0.09965 1.00000 ? Ca2 0.20984 0.20984 0.20984 1.00000 ? CaM 0.17945 0.27909 0.00000 0.27000 ? SrM 0.17945 0.27909 0.00000 0.18000 ? KM 0.17945 0.27909 0.00000 0.12000 ? BaM 0.17945 0.27909 0.00000 0.05000 ? Cu 0.07339 0.07339 0.00000 1.00000 ? Si1 0.10993 0.18083 0.24967 0.50000 ? Al1 0.10993 0.18083 0.24967 0.50000 ? Si2 0.05044 0.12239 0.19243 0.50000 ? Al2 0.05044 0.12239 0.19243 0.50000 ? Ot1 0.06740 0.15559 0.23003 1.00000 ? Ot2 0.21169 0.21169 0.13239 1.00000 ? Ot3 0.21022 0.21022 0.40798 1.00000 ? Ot4 0.14640 0.14640 0.26611 1.00000 ? Ot5 0.14402 0.14402 0.05687 1.00000 ? Ot6 0.07720 0.07720 0.19159 1.00000 ? Ot7 0.11259 0.20286 0.00000 1.00000 ? O-H1 0.04506 0.04506 0.10539 1.00000 ? O-H2 0.28335 0.28335 0.28335 1.00000 ? ClX 0.00000 0.00000 0.00000 0.22400 0.01100 Wat1 0.04100 0.00000 0.00000 0.18100 0.06800 Wat2 0.02620 0.02620 0.02620 0.24300 0.05000 WatD6 0.14670 0.14670 0.14670 1.00000 0.12300 Wat8 0.01590 0.18420 0.00000 0.30500 0.11100 WatD8 0.20870 0.23390 0.00000 0.50000 0.04700 WatT1 0.00850 0.13160 0.30480 0.22000 0.13200 WatT2 0.35990 0.35990 0.35990 1.00000 0.07200 WatT3 0.03360 0.03360 0.26420 0.19500 0.10000 WatT4 0.07140 0.08880 0.31050 0.18900 0.10000 WatT5 0.05140 0.12040 0.32980 0.40000 0.21300 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 0.02590 0.02590 0.02590 0.00210 0.00210 0.00210 Ca2 0.01560 0.01560 0.01560 -0.00110 -0.00110 -0.00110 CaM 0.03840 0.04070 0.02290 -0.01100 0.00000 0.00000 SrM 0.03840 0.04070 0.02290 -0.01100 0.00000 0.00000 KM 0.03840 0.04070 0.02290 -0.01100 0.00000 0.00000 BaM 0.03840 0.04070 0.02290 -0.01100 0.00000 0.00000 Cu 0.03080 0.03080 0.02630 -0.00130 0.00000 0.00000 Si1 0.01190 0.01170 0.01120 0.00050 -0.00080 -0.00160 Al1 0.01190 0.01170 0.01120 0.00050 -0.00080 -0.00160 Si2 0.01010 0.01190 0.01410 0.00070 -0.00160 -0.00080 Al2 0.01010 0.01190 0.01410 0.00070 -0.00160 -0.00080 Ot1 0.01740 0.02120 0.01880 -0.00220 0.00020 -0.00260 Ot2 0.02000 0.02000 0.01230 -0.00020 -0.00010 -0.00010 Ot3 0.01640 0.01640 0.01740 0.00390 -0.00140 -0.00140 Ot4 0.02540 0.02540 0.01470 0.00510 0.00000 0.00000 Ot5 0.01800 0.01800 0.04300 -0.00120 -0.00170 -0.00170 Ot6 0.01900 0.01900 0.03850 0.00640 -0.00460 -0.00460 Ot7 0.03100 0.03660 0.01050 -0.00480 0.00000 0.00000 O-H1 0.02560 0.02560 0.03080 0.00220 -0.00050 -0.00050 O-H2 0.01640 0.01640 0.01640 0.00020 0.00020 0.00020