data_global _chemical_name_mineral 'Pargasite' loop_ _publ_author_name 'Halenius U' 'Bosi F' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 1635 _journal_page_last 1640 _publ_section_title ; Cation ordering in Pb2+-bearing, Mn3+-rich pargasite from Langban, Sweden ; _database_code_amcsd 0019530 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Na1.8 Pb.134 K.06 Mg4.24 Mn.57 Fe.05 Al1.898 Ca1.93 Si6.372 O24 H2' _cell_length_a 9.9448 _cell_length_b 18.0171 _cell_length_c 5.2829 _cell_angle_alpha 90 _cell_angle_beta 105.445 _cell_angle_gamma 90 _cell_volume 912.387 _exptl_crystal_density_diffrn 3.284 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 NaA2 0.00000 0.47416 0.00000 0.90000 0.06390 Pb2+A2 0.00000 0.47416 0.00000 0.06700 0.06390 KA2 0.00000 0.47416 0.00000 0.03000 0.06390 MgM1 0.00000 0.08888 0.50000 0.91000 0.00620 Mn3+M1 0.00000 0.08888 0.50000 0.05500 0.00620 Fe3+M1 0.00000 0.08888 0.50000 0.02500 0.00620 AlM1 0.00000 0.08888 0.50000 0.01000 0.00620 MgM2 0.00000 0.17595 0.00000 0.80500 0.00510 Mn3+M2 0.00000 0.17595 0.00000 0.14000 0.00510 AlM2 0.00000 0.17595 0.00000 0.05500 0.00510 MgM3 0.00000 0.00000 0.00000 0.81000 0.00580 Mn3+M3 0.00000 0.00000 0.00000 0.04000 0.00580 AlM3 0.00000 0.00000 0.00000 0.14000 0.00580 CaM4 0.00000 0.27952 0.50000 0.96500 0.00906 Mn2+M4* 0.00000 0.26280 0.50000 0.07000 0.01100 SiT1 0.27974 0.08489 0.30315 0.59300 0.00699 AlT1 0.27974 0.08489 0.30315 0.40700 0.00699 SiT2 0.28968 0.17254 0.81127 1.00000 0.00629 O1 0.10767 0.08634 0.21947 1.00000 0.00910 O2 0.12024 0.17250 0.72790 1.00000 0.00760 O3 0.10770 0.00000 0.71802 1.00000 0.00890 O4 0.36588 0.24907 0.78694 1.00000 0.01010 O5 0.34870 0.13969 0.11256 1.00000 0.01140 O6 0.34450 0.11446 0.61330 1.00000 0.01180 O7 0.34069 0.00000 0.27340 1.00000 0.01320 H3 0.21000 0.00000 0.76600 1.00000 0.01300 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 NaA2 0.02890 0.04800 0.12400 0.00000 0.03800 0.00000 Pb2+A2 0.02890 0.04800 0.12400 0.00000 0.03800 0.00000 KA2 0.02890 0.04800 0.12400 0.00000 0.03800 0.00000 MgM1 0.00750 0.00630 0.00530 0.00000 0.00230 0.00000 Mn3+M1 0.00750 0.00630 0.00530 0.00000 0.00230 0.00000 Fe3+M1 0.00750 0.00630 0.00530 0.00000 0.00230 0.00000 AlM1 0.00750 0.00630 0.00530 0.00000 0.00230 0.00000 MgM2 0.00560 0.00510 0.00490 0.00000 0.00180 0.00000 Mn3+M2 0.00560 0.00510 0.00490 0.00000 0.00180 0.00000 AlM2 0.00560 0.00510 0.00490 0.00000 0.00180 0.00000 MgM3 0.00670 0.00560 0.00500 0.00000 0.00170 0.00000 Mn3+M3 0.00670 0.00560 0.00500 0.00000 0.00170 0.00000 AlM3 0.00670 0.00560 0.00500 0.00000 0.00170 0.00000 CaM4 0.01130 0.00740 0.01010 0.00000 0.00564 0.00000 SiT1 0.00660 0.00710 0.00710 -0.00048 0.00154 -0.00030 AlT1 0.00660 0.00710 0.00710 -0.00048 0.00154 -0.00030 SiT2 0.00610 0.00688 0.00595 -0.00047 0.00168 0.00010 O1 0.00780 0.01080 0.00840 -0.00100 0.00170 0.00020 O2 0.00570 0.00910 0.00790 0.00020 0.00140 0.00030 O3 0.00690 0.00950 0.01020 0.00000 0.00190 0.00000 O4 0.01150 0.00850 0.01090 -0.00260 0.00410 -0.00040 O5 0.00930 0.01500 0.00890 -0.00040 0.00040 0.00480 O6 0.00880 0.01390 0.01290 0.00080 0.00290 -0.00510 O7 0.00940 0.01290 0.01690 0.00000 0.00290 0.00000