data_global _chemical_name_mineral 'Alloriite' loop_ _publ_author_name 'Rastsvetaeva R K' 'Ivanova A G' 'Chukanov N V' 'Verin I A' _journal_name_full 'Doklady Earth Sciences' _journal_volume 415 _journal_year 2007 _journal_page_first 815 _journal_page_last 819 _publ_section_title ; Crystal structure of alloriite ; _database_code_amcsd 0012512 _chemical_compound_source 'Sabatino volcanic complex, Latium, Italy' _chemical_formula_sum 'Si12 Al12 O61.79 Ca2.23 K2.16 Na11.61 S2.7 C.31 Cl.17 H6.26' _cell_length_a 12.892 _cell_length_b 12.892 _cell_length_c 21.340 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3071.607 _exptl_crystal_density_diffrn 2.371 _symmetry_space_group_name_H-M 'P 3 1 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,1/2+z' '-y,x-y,z' 'y,x,1/2+z' '-x+y,-x,z' '-x,-x+y,1/2+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 Si1 0.25060 -0.00020 0.49500 1.00000 0.02140 Si2 0.91980 0.58320 0.36930 1.00000 0.02052 Si3 0.00260 0.25390 0.24610 1.00000 0.02216 Si4 0.92000 0.58350 0.12220 1.00000 0.02064 Al1 0.74510 0.99980 0.99510 1.00000 0.02229 Al2 0.08320 0.40670 0.86930 1.00000 0.02254 Al3 0.00380 0.74640 0.74610 1.00000 0.02039 Al4 0.08320 0.40670 0.62220 1.00000 0.02318 O1 0.65870 0.00280 0.18460 1.00000 0.03673 O2 0.00120 0.32950 0.18580 1.00000 0.04053 O3 0.99720 0.65760 0.31060 1.00000 0.03926 O4 0.00120 0.32660 0.30910 1.00000 0.04306 O5 0.22470 0.10590 0.24680 1.00000 0.03546 O6 0.66900 0.01620 0.43130 1.00000 0.04179 O7 0.33440 0.01270 0.43640 1.00000 0.04306 O8 0.66730 0.01780 0.05710 1.00000 0.03673 O9 0.33840 0.01450 0.05250 1.00000 0.03926 O10 0.11470 0.23540 0.00760 1.00000 0.04813 O11 0.11460 0.23710 0.48730 1.00000 0.05953 O12 0.12270 0.24820 0.24760 1.00000 0.05066 O13 0.54260 0.46140 0.12270 1.00000 0.05319 O14 0.45930 0.54220 0.87170 1.00000 0.04686 O15 0.45020 0.23180 0.12930 1.00000 0.03420 O16 0.44700 0.23100 0.36520 1.00000 0.04306 Ca1a 0.66670 0.33340 0.14000 0.80000 0.04192 Ca1b 0.66670 0.33340 0.10480 0.20000 0.02786 Ca2a 0.66670 0.33340 0.35810 0.75000 0.05332 Ca2b 0.66670 0.33340 0.32760 0.25000 0.05066 Ca3 0.00000 0.00000 0.20590 0.23000 0.05940 K 0.21740 0.43410 0.37320 0.72000 0.03660 Na1 0.22340 0.44520 0.35500 0.28000 0.01267 Na2 0.21900 0.43760 0.12460 1.00000 0.03166 Na3a 0.49580 0.51320 0.24630 0.81000 0.02799 Na3b 0.47800 0.52900 0.25740 0.19000 0.03546 Na4a -0.00080 0.49660 0.49620 0.80000 0.03090 Na4b 0.55000 0.48700 -0.00800 0.20000 0.08486 Na5 0.00000 0.00000 0.25300 0.77000 0.05953 Na6a 0.00000 0.00000 0.49930 0.75000 0.05573 Na6b 0.00000 0.00000 0.44300 0.25000 0.05319 S1a 0.33340 0.66670 0.46750 0.80000 0.04813 S1b 0.33340 0.66670 0.48470 0.20000 0.02026 O1a.1 0.21400 0.60900 0.44280 0.68000 0.04686 O1b.1 0.20700 0.60300 0.47400 0.32000 0.04686 O1.2 0.66670 0.33340 0.04600 0.80000 0.04939 S2 0.33340 0.66670 0.24730 0.70000 0.03736 O2 0.21320 0.60000 0.22340 0.70000 0.04433 S3a 0.33340 0.66670 0.02070 0.75000 0.03762 O3a.1 0.20700 0.60320 0.04050 1.00000 0.06016 O3a.2 0.66670 0.33340 0.44930 0.61000 0.06459 S3b 0.33340 0.66670 0.06600 0.25000 0.03166 O3b 0.33340 0.66670 0.13600 0.25000 0.05319 C 0.33340 0.66670 0.30400 0.31000 0.04939 Oc 0.23600 0.61600 0.29700 0.30000 0.06713 Wat1a 0.00000 0.00000 0.36100 0.75000 0.04433 Wat1b 0.00000 0.00000 0.40100 0.25000 0.05446 Wat2a 0.00000 0.00000 0.12170 0.78000 0.05826 Wat2b 0.06700 0.04600 0.11400 0.22000 0.04559 Wat3 0.61100 0.20900 0.24000 0.23000 0.04433 Cl 0.66670 0.33340 0.24000 0.17000 0.06282