data_global _chemical_name_mineral 'Paulingite-Ca' loop_ _publ_author_name 'Lengauer C L' 'Giester G' 'Tillmanns E' _journal_name_full 'Mineralogical Magazine' _journal_volume 61 _journal_year 1997 _journal_page_first 591 _journal_page_last 606 _publ_section_title ; Mineralogical characterization of paulingite from Vinaricka Hora, Czech Republic ; _database_code_amcsd 0014528 _chemical_compound_source 'Vinaricka Hora, Czech Republic' _chemical_formula_sum '(Si122.64 Al45.36) O434.75 Ca10.25 Ba5.749 K9 Na.312 H197.501' _cell_length_a 35.1231 _cell_length_b 35.1231 _cell_length_c 35.1231 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 43328.988 _exptl_crystal_density_diffrn 2.051 _symmetry_space_group_name_H-M 'I m 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,-x,y' '1/2+z,1/2-x,1/2+y' '-y,z,-x' '1/2-y,1/2+z,1/2-x' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-z,x,-y' '1/2-z,1/2+x,1/2-y' 'y,-z,x' '1/2+y,1/2-z,1/2+x' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,-z,-y' '1/2+x,1/2-z,1/2-y' '-z,y,x' '1/2-z,1/2+y,1/2+x' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,z,y' '1/2-x,1/2+z,1/2+y' 'z,-y,-x' '1/2+z,1/2-y,1/2-x' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,z,y' '1/2+x,1/2+z,1/2+y' '-z,-y,-x' '1/2-z,1/2-y,1/2-x' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-x,-z,-y' '1/2-x,1/2-z,1/2-y' 'z,y,x' '1/2+z,1/2+y,1/2+x' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' 'z,x,-y' '1/2+z,1/2+x,1/2-y' '-y,-z,x' '1/2-y,1/2-z,1/2+x' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-z,-x,y' '1/2-z,1/2-x,1/2+y' 'y,z,-x' '1/2+y,1/2+z,1/2-x' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-z,x,y' '1/2-z,1/2+x,1/2+y' 'y,-z,-x' '1/2+y,1/2-z,1/2-x' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'z,-x,-y' '1/2+z,1/2-x,1/2-y' '-y,z,x' '1/2-y,1/2+z,1/2+x' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,z,-y' '1/2-x,1/2+z,1/2-y' 'z,-y,x' '1/2+z,1/2-y,1/2+x' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,-z,y' '1/2+x,1/2-z,1/2+y' '-z,y,-x' '1/2-z,1/2+y,1/2-x' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-z,y' '1/2-x,1/2-z,1/2+y' 'z,y,-x' '1/2+z,1/2+y,1/2-x' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'x,z,-y' '1/2+x,1/2+z,1/2-y' '-z,-y,x' '1/2-z,1/2-y,1/2+x' 'y,x,-z' '1/2+y,1/2+x,1/2-z' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,z,x' '1/2+y,1/2+z,1/2+x' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,-z,-x' '1/2-y,1/2-z,1/2-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 SiT1 0.31415 0.25000 0.18585 0.73000 0.01540 AlT1 0.31415 0.25000 0.18585 0.27000 0.01540 SiT2 0.40239 0.25000 0.09761 0.73000 0.01680 AlT2 0.40239 0.25000 0.09761 0.27000 0.01680 SiT3 0.31326 0.24994 0.09777 0.73000 0.01640 AlT3 0.31326 0.24994 0.09777 0.27000 0.01640 SiT4 0.45599 0.10747 0.04451 0.73000 0.01820 AlT4 0.45599 0.10747 0.04451 0.27000 0.01820 SiT5 0.40182 0.17831 0.04459 0.73000 0.01750 AlT5 0.40182 0.17831 0.04459 0.27000 0.01750 SiT6 0.31241 0.17825 0.04496 0.73000 0.01640 AlT6 0.31241 0.17825 0.04496 0.27000 0.01640 SiT7 0.25946 0.10767 0.04451 0.73000 0.01490 AlT7 0.25946 0.10767 0.04451 0.27000 0.01490 SiT8 0.17112 0.10769 0.04405 0.73000 0.01680 AlT8 0.17112 0.10769 0.04405 0.27000 0.01680 O1 0.16340 0.09380 0.00000 1.00000 0.02900 O2 0.26830 0.09690 0.00000 1.00000 0.02600 O3 0.30310 0.18780 0.00000 1.00000 0.02500 O4 0.40870 0.18980 0.00000 1.00000 0.03800 O5 0.44900 0.09620 0.00000 1.00000 0.03500 O6 0.44930 0.37860 0.00000 1.00000 0.03000 O7 0.07160 0.07160 0.16130 1.00000 0.03200 O8 0.43030 0.43030 0.23150 1.00000 0.03300 O9 0.14390 0.14390 0.05470 1.00000 0.02900 O10 0.28600 0.28600 0.19610 1.00000 0.03400 O11 0.28790 0.28790 0.08880 1.00000 0.03600 O12 0.43020 0.43020 0.05360 1.00000 0.03700 O13 0.21530 0.12230 0.04980 1.00000 0.02700 O14 0.28780 0.14130 0.05920 1.00000 0.03400 O15 0.35730 0.16810 0.05280 1.00000 0.03300 O16 0.42680 0.14110 0.05720 1.00000 0.04000 O17 0.29970 0.21630 0.06850 1.00000 0.03400 O18 0.41560 0.21410 0.07060 1.00000 0.03400 O19 0.35750 0.26170 0.09020 1.00000 0.03100 O20 0.30750 0.23550 0.14170 1.00000 0.02600 Ca1 0.17896 0.17896 0.17896 1.00000 0.03790 Ba2 0.25711 0.25711 0.00000 0.75000 0.04940 K3 0.39865 0.39865 0.14379 0.75000 0.04980 Ca3 0.39865 0.39865 0.14379 0.14580 0.04980 Ba3 0.39865 0.39865 0.14379 0.10410 0.04980 Ca9 0.41910 0.28740 0.00000 0.18750 0.15000 Ca12 0.17500 0.00000 0.00000 0.75000 0.15000 Na13 0.25700 0.00000 0.00000 0.10410 0.15000 Wat1 0.14080 0.14080 0.14080 1.00000 0.08600 Wat2 0.21760 0.21760 0.21760 1.00000 0.08800 Wat3 0.20820 0.20820 0.05000 1.00000 0.07100 Wat4 0.35000 0.35000 0.19680 1.00000 0.07700 Wat5 0.35180 0.35180 0.09190 0.75000 0.07500 Wat6 0.21560 0.21560 0.13240 0.50000 0.09700 Wat7 0.14330 0.14330 0.22260 0.50000 0.09100 Wat8 0.33690 0.27370 0.00000 0.75000 0.08500 Wat14 0.41000 0.00000 0.00000 0.25000 0.19000 Wat15 0.46400 0.43300 0.14300 0.25000 0.19000 Wat20 0.45500 0.00000 0.00000 0.50000 0.19000 Wat24 0.31100 0.03000 0.00000 0.29170 0.19000 Wat17 0.06130 0.06130 0.06130 0.25000 0.10900 Wat22 0.02700 0.02700 0.12240 0.10410 0.10900 Wat23 0.03020 0.03020 0.00000 0.12500 0.10900 Wat10 0.29920 0.50000 0.00000 0.33330 0.10900 Wat11 0.35920 0.35920 0.00000 0.41670 0.10900 Wat16 0.45530 0.24650 0.02040 0.39580 0.10900 Wat19 0.45440 0.28450 0.00000 0.35420 0.10900 Wat21 0.32480 0.38560 0.02890 0.15630 0.10900 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 SiT1 0.01520 0.01600 0.01520 0.00110 0.00250 0.00110 AlT1 0.01520 0.01600 0.01520 0.00110 0.00250 0.00110 SiT2 0.01640 0.01800 0.01640 -0.00210 0.00200 -0.00210 AlT2 0.01640 0.01800 0.01640 -0.00210 0.00200 -0.00210 SiT3 0.01490 0.01900 0.01520 0.00240 -0.00090 -0.00330 AlT3 0.01490 0.01900 0.01520 0.00240 -0.00090 -0.00330 SiT4 0.01930 0.01830 0.01690 0.00540 -0.00030 0.00280 AlT4 0.01930 0.01830 0.01690 0.00540 -0.00030 0.00280 SiT5 0.01630 0.01800 0.01830 0.00240 -0.00250 -0.00290 AlT5 0.01630 0.01800 0.01830 0.00240 -0.00250 -0.00290 SiT6 0.01670 0.01870 0.01380 -0.00310 0.00120 -0.00080 AlT6 0.01670 0.01870 0.01380 -0.00310 0.00120 -0.00080 SiT7 0.01440 0.01610 0.01410 -0.00220 -0.00030 0.00290 AlT7 0.01440 0.01610 0.01410 -0.00220 -0.00030 0.00290 SiT8 0.01600 0.01820 0.01610 0.00470 0.00160 0.00340 AlT8 0.01600 0.01820 0.01610 0.00470 0.00160 0.00340 O1 0.03000 0.02900 0.02800 0.00000 0.00000 0.00000 O2 0.03000 0.02900 0.01800 0.00300 0.00000 0.00000 O3 0.02900 0.03000 0.01600 0.00200 0.00000 0.00000 O4 0.05200 0.03600 0.02500 -0.01100 0.00000 0.00000 O5 0.03200 0.04600 0.02800 -0.00300 0.00000 0.00000 O6 0.03400 0.02600 0.02900 0.00200 0.00000 0.00000 O7 0.03200 0.03200 0.03000 0.00900 0.00000 0.00000 O8 0.03200 0.03200 0.03400 0.01400 0.00600 0.00600 O9 0.02600 0.02600 0.03400 0.00900 -0.00100 -0.00100 O10 0.03100 0.03100 0.03900 0.00800 -0.00400 -0.00400 O11 0.03600 0.03600 0.03700 0.00900 0.00800 0.00800 O12 0.03500 0.03500 0.04000 0.01600 -0.00400 -0.00400 O13 0.02100 0.02900 0.03000 0.00400 0.00200 0.00200 O14 0.03500 0.04200 0.02500 -0.01900 0.00200 -0.00300 O15 0.02700 0.03800 0.03400 0.00000 -0.00100 0.00600 O16 0.03900 0.03900 0.04100 0.02200 0.00000 0.00300 O17 0.03500 0.03300 0.03500 -0.00400 0.00400 -0.01400 O18 0.03300 0.02900 0.04000 -0.00200 -0.00100 -0.01500 O19 0.02700 0.03400 0.03200 -0.00200 -0.00100 0.00700 O20 0.03400 0.02500 0.02000 -0.00300 0.00200 0.00600