data_global _chemical_name_mineral 'Sigismundite' loop_ _publ_author_name 'Demartin F' 'Gramaccioli C M' 'Pilati T' 'Sciesa E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 34 _journal_year 1996 _journal_page_first 827 _journal_page_last 834 _publ_section_title ; Sigismundite, (Ba,K,Pb)Na3(Ca,Sr)(Fe,Mg,Mn)14Al(OH)2(PO4)12, a new Ba-rich member of the arrojadite group from Spluga Valley, Italy ; _database_code_amcsd 0005505 _chemical_compound_source 'Spluga Valley, Italy' _chemical_formula_sum 'Al.5 Ca.94 Sr.25 Na2.63 Ba.38 K.06 Pb.03 Fe6.02 Mg4.36 P12 O50' _cell_length_a 16.406 _cell_length_b 9.945 _cell_length_c 24.470 _cell_angle_alpha 90 _cell_angle_beta 105.73 _cell_angle_gamma 90 _cell_volume 3842.950 _exptl_crystal_density_diffrn 3.125 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Al 0.00000 0.50000 0.00000 0.50000 0.00646 CaX1 0.22990 0.21920 0.48320 0.47000 0.02875 SrX1 0.22990 0.21920 0.48320 0.12000 0.02875 NaX2 0.13450 0.51710 0.12060 1.00000 0.04179 NaX3 0.00000 0.00000 0.00000 0.50000 0.02406 NaX4 0.00000 0.01400 0.25000 0.08000 0.01393 NaX4x 0.00000 0.11600 0.25000 0.05000 0.01267 BaX5 0.00000 0.49900 0.25000 0.38000 0.02406 KX5 0.00000 0.49900 0.25000 0.06000 0.02406 PbX5 0.00000 0.49900 0.25000 0.03000 0.02406 SrX5 0.00000 0.49900 0.25000 0.01000 0.02406 FeM1 0.22310 0.88810 0.47680 0.25000 0.01659 MgM1 0.22310 0.88810 0.47680 0.18000 0.01659 FeM1x 0.20500 0.94800 0.45450 0.07000 0.02153 MgM1x 0.20500 0.94800 0.45450 0.05000 0.02153 FeM2 0.21180 0.01380 0.26768 0.49000 0.01254 MgM2 0.21180 0.01380 0.26768 0.35000 0.01254 FeM3 0.10710 0.01650 0.14040 0.30000 0.01077 MgM3 0.10710 0.01650 0.14040 0.22000 0.01077 FeM4 0.02150 0.25090 0.40230 0.40000 0.01254 MgM4 0.02150 0.25090 0.40230 0.29000 0.01254 FeM5 0.03380 0.74490 0.40019 0.52000 0.01089 MgM5 0.03380 0.74490 0.40019 0.38000 0.01089 FeM6 0.20360 0.70140 0.35236 0.52000 0.01368 MgM6 0.20360 0.70140 0.35236 0.38000 0.01368 FeM7 0.21800 0.29300 0.34320 0.46000 0.01659 MgM7 0.21800 0.29300 0.34320 0.33000 0.01659 P1 0.11560 0.01090 0.36890 0.62000 0.01013 P1x 0.08020 0.00050 0.33490 0.38000 0.01140 P2 0.12990 0.46480 0.42340 1.00000 0.00988 P3 0.12650 0.25100 0.03950 1.00000 0.00836 P4 0.10330 0.76780 0.04860 1.00000 0.00849 P5 0.12940 0.72690 0.21280 1.00000 0.00836 P6 0.14310 0.30050 0.20610 1.00000 0.00950 O1 0.02550 0.06530 0.36750 1.00000 0.01520 O2 0.11150 -0.13890 0.36300 1.00000 0.01520 O3 0.14800 0.08080 0.32450 1.00000 0.02913 O4 0.18080 0.04200 0.42540 0.62000 0.01900 O4x 0.02300 -0.03600 0.27100 0.38000 0.02406 O5 0.05000 0.44120 0.44430 1.00000 0.01013 O6 0.11990 0.59630 0.39010 1.00000 0.01773 O7 0.12890 0.34240 0.38510 1.00000 0.01267 O8 0.20960 0.46080 0.47160 1.00000 0.02280 O9 0.08410 0.16840 0.07680 1.00000 0.01140 O10 0.09590 0.39680 0.03690 1.00000 0.00887 O11 0.10760 0.18830 -0.01930 1.00000 0.01013 O12 0.22490 0.25220 0.06540 1.00000 0.01646 O13 0.04590 0.64380 0.04890 1.00000 0.00887 O14 0.06670 0.87230 0.08140 1.00000 0.01140 O15 0.09690 0.81600 -0.01090 1.00000 0.01520 O16 0.19500 0.73260 0.07780 1.00000 0.00380 O17 0.04740 0.67420 0.17190 1.00000 0.01013 O18 0.13240 0.67600 0.27180 1.00000 ? O19 0.13300 0.88160 0.21080 1.00000 0.00760 O20 0.20500 0.67070 0.19410 1.00000 ? O21 0.05890 0.34760 0.16630 1.00000 0.00253 O22 0.14900 0.35450 0.26540 1.00000 0.01013 O23 0.14930 0.14610 0.20580 1.00000 0.01140 O24 0.21780 0.35790 0.18560 1.00000 0.01773 O25 0.23040 -0.00240 0.13890 1.00000 0.01393