data_global _chemical_name_mineral 'Farneseite' loop_ _publ_author_name 'Camara F' 'Bellatreccia F' 'Della Ventura G' 'Mottana A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 17 _journal_year 2005 _journal_page_first 839 _journal_page_last 846 _publ_section_title ; Farneseite, a new mineral of the cancrinite - sodalite group with a 14-layer stacking sequence: occurence and crystal structure ; _database_code_amcsd 0007136 _chemical_compound_source 'Latera Caldera, Farnese, Viterbo Province, Italy' _chemical_formula_sum 'Na17.826 Ca4.26 K4.59 Al21 Si21 S5.366 O111.512 Cl.24 F.078 H3.024' _cell_length_a 12.8784 _cell_length_b 12.8784 _cell_length_c 37.0078 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 5315.544 _exptl_crystal_density_diffrn 2.428 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-y,-z' 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 Na1A 0.50540 0.00700 0.39270 0.46700 0.01400 Ca1A 0.50540 0.00700 0.39270 0.22000 0.01400 Na1B 0.52400 0.04700 0.38870 0.15800 0.03000 Ca1B 0.52400 0.04700 0.38870 0.07400 0.03000 Na1C 0.47600 -0.05800 0.40150 0.05500 0.03900 Ca1C 0.47600 -0.05800 0.40150 0.02600 0.03900 Na2A 0.33333 0.66667 0.30360 0.12300 0.10400 Ca2A 0.33333 0.66667 0.30360 0.07000 0.10400 Na2B 0.33333 0.66667 0.34790 0.23000 0.05000 Ca2B 0.33333 0.66667 0.34790 0.13000 0.05000 Na3A 0.68000 -0.16050 0.46490 0.41000 0.03800 Ca3A 0.68000 -0.16050 0.46490 0.02300 0.03800 Na3B 0.59700 -0.20440 0.45430 0.21300 0.04300 Ca3B 0.59700 -0.20440 0.45430 0.01200 0.04300 Na3C 0.73600 -0.13180 0.47180 0.32400 0.03600 Ca3C 0.73600 -0.13180 0.47180 0.01800 0.03600 Na4A 0.00000 0.00000 0.38320 0.10500 0.02900 Na4B 0.00000 0.00000 0.41440 0.80500 0.05700 Na5A 0.00000 0.00000 0.25000 0.07800 0.01100 Ca5A 0.00000 0.00000 0.25000 0.07600 0.01100 Na5B 0.00000 0.00000 0.26520 0.15100 0.03800 Ca5B 0.00000 0.00000 0.26520 0.14700 0.03800 Na6 0.51430 0.02270 0.25000 0.94000 0.03500 Ca6 0.51430 0.02270 0.25000 0.06000 0.03500 K 0.43720 0.21900 0.31800 0.76500 0.03500 NaK 0.43720 0.21900 0.31800 0.21200 0.03500 CaK 0.43720 0.21900 0.31800 0.02300 0.03500 Ca 0.66667 0.33333 0.47980 0.46700 0.03100 Na 0.66667 0.33333 0.47980 0.53300 0.03100 Al1 0.66920 0.08280 0.46590 1.00000 0.01600 Al2 0.25240 0.00280 0.39220 1.00000 0.01400 Al3 0.58970 -0.08680 0.32130 1.00000 0.01100 Al4 0.25230 -0.00510 0.25000 1.00000 0.01000 Si1 0.33710 -0.08130 0.32130 1.00000 0.01100 Si2 0.75050 -0.00150 0.39340 1.00000 0.01300 Si3 0.41510 0.08320 0.46490 1.00000 0.01400 Si4 0.25240 0.25070 0.25000 1.00000 0.01000 S1 0.00000 0.00000 0.50000 1.00000 0.05500 S2 0.66667 0.33333 0.37940 1.00000 0.03400 S3 0.66667 0.33333 0.25000 1.00000 0.03400 S4 0.33333 0.66667 0.42470 0.13400 0.05000 O1 0.32400 -0.01340 0.35610 1.00000 0.04400 O2 0.68470 0.01870 0.42680 1.00000 0.04900 O3 0.78390 0.22690 0.47340 1.00000 0.04200 O4 0.23870 -0.22180 0.32030 1.00000 0.02700 O5 0.46620 -0.07020 0.32510 1.00000 0.05000 O6 0.54170 0.09020 0.46200 1.00000 0.04400 O7 0.66570 -0.01890 0.36030 1.00000 0.04800 O8 0.66680 0.00020 0.50250 1.00000 0.04200 O9 0.34770 0.03160 0.42820 1.00000 0.04100 O10 0.33410 -0.01320 0.28620 1.00000 0.03900 O11 0.78410 -0.10150 0.25000 1.00000 0.02400 O12 0.26110 0.13240 0.25000 1.00000 0.04800 O13 0.22090 0.11570 0.38730 1.00000 0.06200 O14 0.67080 -0.00680 0.28420 1.00000 0.04800 O15 0.75730 -0.11900 0.40300 1.00000 0.04500 O30 0.66667 0.33333 0.41960 1.00000 0.06300 O31 0.60740 0.21010 0.36650 1.00000 0.06000 O32 0.66667 0.33333 0.28350 0.50000 0.05000 O33 0.59940 0.21560 0.26610 0.50000 0.05000 O34 0.40180 -0.20330 0.40940 1.00000 0.07700 O35 0.33333 0.66667 0.46040 1.00000 0.05000 O36 0.89980 -0.00760 0.48030 1.00000 0.05000 Cl 0.31760 -0.30240 0.43060 0.04000 0.05000 S 0.31760 -0.30240 0.43060 0.18300 0.05000 F 0.31760 -0.30240 0.43060 0.01300 0.05000 Wat1 0.36000 -0.40700 0.25000 0.26600 0.05000 Wat2 0.00000 0.00000 0.32380 0.35700 0.05000 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 Na1A 0.01100 0.02200 0.01500 0.01100 -0.00200 -0.00400 Ca1A 0.01100 0.02200 0.01500 0.01100 -0.00200 -0.00400 Na1B 0.02800 0.02600 0.03900 0.01400 0.00000 0.00200 Ca1B 0.02800 0.02600 0.03900 0.01400 0.00000 0.00200 Na1C 0.04200 0.08000 0.01700 0.05000 -0.01000 -0.01100 Ca1C 0.04200 0.08000 0.01700 0.05000 -0.01000 -0.01100 Na2A 0.01700 0.01700 0.28000 0.00900 0.00000 0.00000 Ca2A 0.01700 0.01700 0.28000 0.00900 0.00000 0.00000 Na2B 0.03800 0.03800 0.07400 0.01900 0.00000 0.00000 Ca2B 0.03800 0.03800 0.07400 0.01900 0.00000 0.00000 Na3A 0.07100 0.02900 0.02800 0.03600 0.02400 0.01200 Ca3A 0.07100 0.02900 0.02800 0.03600 0.02400 0.01200 Na3B 0.07200 0.03600 0.03100 0.03500 0.02200 0.01800 Ca3B 0.07200 0.03600 0.03100 0.03500 0.02200 0.01800 Na3C 0.04400 0.03300 0.03400 0.02200 0.00700 0.00700 Ca3C 0.04400 0.03300 0.03400 0.02200 0.00700 0.00700 Na4B 0.02800 0.02800 0.11400 0.01400 0.00000 0.00000 Na5B 0.02900 0.02900 0.05800 0.01400 0.00000 0.00000 Ca5B 0.02900 0.02900 0.05800 0.01400 0.00000 0.00000 Na6 0.02100 0.04600 0.04200 0.02000 0.00000 0.00000 Ca6 0.02100 0.04600 0.04200 0.02000 0.00000 0.00000 K 0.04000 0.02600 0.04400 0.02000 -0.01000 -0.00400 NaK 0.04000 0.02600 0.04400 0.02000 -0.01000 -0.00400 CaK 0.04000 0.02600 0.04400 0.02000 -0.01000 -0.00400 Ca 0.02700 0.02700 0.03700 0.01400 0.00000 0.00000 Na 0.02700 0.02700 0.03700 0.01400 0.00000 0.00000 Al1 0.01400 0.01800 0.01600 0.00900 0.00200 0.00100 Al2 0.01500 0.01200 0.01400 0.00700 -0.00100 0.00000 Al3 0.01000 0.01100 0.01400 0.00700 0.00000 0.00000 Al4 0.00900 0.00700 0.01300 0.00300 0.00000 0.00000 Si1 0.00900 0.01200 0.01300 0.00600 0.00000 0.00100 Si2 0.01300 0.01100 0.01500 0.00600 -0.00100 -0.00100 Si3 0.01500 0.01300 0.01400 0.00800 0.00100 0.00300 Si4 0.01100 0.00800 0.01300 0.00500 0.00000 0.00000 S1 0.05500 0.05500 0.05500 0.02700 0.00000 0.00000 S2 0.03300 0.03300 0.03700 0.01600 0.00000 0.00000 S3 0.03100 0.03100 0.04100 0.01500 0.00000 0.00000 O1 0.04100 0.03200 0.03500 0.00000 0.02400 -0.01400 O2 0.05500 0.04100 0.04100 0.01500 0.02200 -0.01400 O3 0.02100 0.03200 0.04900 -0.00600 0.00200 -0.00100 O4 0.01500 0.01400 0.04400 0.00200 0.00300 0.00200 O5 0.01000 0.02700 0.11700 0.01100 -0.00300 -0.00600 O6 0.02800 0.06400 0.05400 0.03400 0.02000 0.03400 O7 0.07200 0.04400 0.03800 0.03600 -0.03600 -0.01800 O8 0.02500 0.05600 0.04100 0.01700 0.00600 0.03300 O9 0.04800 0.03800 0.03300 0.01900 -0.02400 -0.00700 O10 0.03300 0.03300 0.03100 0.00100 -0.01700 0.01600 O11 0.02000 0.01000 0.04600 0.01000 0.00000 0.00000 O12 0.01900 0.01000 0.11600 0.00900 0.00000 0.00000 O13 0.08600 0.03200 0.08800 0.04500 -0.04800 -0.02700 O14 0.07900 0.03700 0.04300 0.04000 0.04900 0.02600 O15 0.06600 0.02900 0.05800 0.03600 -0.02800 -0.01500 O30 0.07300 0.07300 0.04200 0.03700 0.00000 0.00000 O31 0.05600 0.04500 0.07300 0.02200 -0.00200 -0.01900 O34 0.07400 0.08900 0.05100 0.02900 0.01400 0.01400