data_global _chemical_name_mineral 'Pyracmonite' loop_ _publ_author_name 'Demartin F' 'Gramaccioli C M' 'Campostrini I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 307 _journal_page_last 313 _publ_section_title ; Pyracmonite, (NH4)3Fe(SO4)3, a new ammonium iron sulfate from La Fossa crater, Vulcano, Aeolian Islands, Italy ; _database_code_amcsd 0006332 _chemical_compound_source 'La Fossa crater, Vulcano, Aeolian Islands, Italy' _chemical_formula_sum '(N2.601 K.399) H10.404 (Fe.893 Al.107) S3 O12' _cell_length_a 15.2171 _cell_length_b 15.2171 _cell_length_c 8.9323 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1791.256 _exptl_crystal_density_diffrn 2.244 _symmetry_space_group_name_H-M 'R 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 N 0.07773 0.30174 0.24189 0.86700 0.03220 K 0.07773 0.30174 0.24189 0.13300 0.03220 H1 0.03100 0.30700 0.26400 0.86700 0.05900 H2 0.11300 0.34200 0.16900 0.86700 0.04700 H3 0.06600 0.24400 0.20700 0.86700 0.07700 H4 0.11200 0.33200 0.32300 0.86700 0.09100 Fe 0.00000 0.00000 0.13800 0.89300 0.01631 Al 0.00000 0.00000 0.13800 0.10700 0.01631 S 0.16913 0.14291 0.38360 1.00000 0.02027 O1 0.11980 0.09340 0.52150 1.00000 0.05850 O2 0.09084 0.11849 0.26680 1.00000 0.02990 O3 0.22180 0.25160 0.40720 1.00000 0.06930 O4 0.23840 0.11280 0.33390 1.00000 0.07300 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 N 0.03150 0.03240 0.03300 0.01630 -0.00110 0.00480 K 0.03150 0.03240 0.03300 0.01630 -0.00110 0.00480 Fe 0.01909 0.01909 0.01070 0.00954 0.00000 0.00000 Al 0.01909 0.01909 0.01070 0.00954 0.00000 0.00000 S 0.01528 0.02044 0.01890 0.00431 0.00060 -0.00210 O1 0.03900 0.08030 0.01840 0.00130 0.00430 0.01800 O2 0.03840 0.02520 0.02160 0.01260 -0.00950 -0.00340 O3 0.07320 0.02380 0.06850 -0.00750 -0.03240 -0.01600 O4 0.05130 0.12380 0.07210 0.06500 -0.02660 -0.05140