data_global _chemical_name_mineral 'Pargasite' loop_ _publ_author_name 'Tait K T' 'Hawthorne F C' 'Della Ventura G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 1725 _journal_page_last 1732 _publ_section_title ; Al-Mg disorder in a gem-quality pargasite from Baffin Island, Nunavut, Canada ; _database_code_amcsd 0005759 _chemical_compound_source 'Baffin Island, Nunavut, Canada' _chemical_formula_sum 'O24 Si7.24 Al1.47 Mg4.15 Ti.06 Fe.08 Ca1.82 Na1.64 K.48 H2' _cell_length_a 9.8814 _cell_length_b 17.967 _cell_length_c 5.2927 _cell_angle_alpha 90 _cell_angle_beta 105.263 _cell_angle_gamma 90 _cell_volume 906.517 _exptl_crystal_density_diffrn 3.175 _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 O(1) 0.10660 0.08730 0.21670 1.00000 0.01110 O(2) 0.11920 0.17240 0.73190 1.00000 0.00940 O(3) 0.10680 0.00000 0.71590 1.00000 0.00770 O(4) 0.36630 0.25000 0.79030 1.00000 0.01140 O(5) 0.35050 0.13930 0.11040 1.00000 0.01250 O(6) 0.34470 0.11690 0.60980 1.00000 0.01270 O(7) 0.34180 0.00000 0.28230 1.00000 0.01490 Si(1) 0.27988 0.08548 0.30300 0.81000 0.00870 Al(1) 0.27988 0.08548 0.30300 0.19000 0.00870 Si(2) 0.29017 0.17327 0.81250 1.00000 0.00720 Mg(1) 0.00000 0.08891 0.50000 0.97000 0.00820 Ti(1) 0.00000 0.08891 0.50000 0.03000 0.00820 Mg(2) 0.00000 0.17617 0.00000 0.70000 0.00510 Al(2) 0.00000 0.17617 0.00000 0.27000 0.00510 Fe(2) 0.00000 0.17617 0.00000 0.03000 0.00510 Mg(3) 0.00000 0.00000 0.00000 0.81000 0.00650 Al(3) 0.00000 0.00000 0.00000 0.17000 0.00650 Fe(3) 0.00000 0.00000 0.00000 0.02000 0.00650 Ca(4) 0.00000 0.27942 0.50000 0.91000 0.01010 Na(4) 0.00000 0.27942 0.50000 0.09000 0.01010 NaA(2) 0.00000 0.47100 0.00000 0.62000 0.02000 KA(m) 0.04500 0.50000 0.09500 0.24000 0.02000 NaA(m) 0.04500 0.50000 0.09500 0.11000 0.02000 H(1) 0.20000 0.00000 0.83200 1.00000 0.02000 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 O(1) 0.00830 0.01620 0.00900 -0.00190 0.00260 -0.00100 O(2) 0.00560 0.01180 0.01010 0.00000 0.00080 0.00090 O(3) 0.00570 0.00810 0.00890 0.00000 0.00110 0.00000 O(4) 0.01230 0.00990 0.01290 -0.00190 0.00500 -0.00020 O(5) 0.00860 0.01680 0.01080 -0.00050 0.00040 0.00450 O(6) 0.00910 0.01500 0.01350 0.00010 0.00210 -0.00460 O(7) 0.01270 0.01200 0.01910 0.00000 0.00260 0.00000 Si(1) 0.00860 0.00870 0.00840 -0.00090 0.00160 -0.00010 Al(1) 0.00860 0.00870 0.00840 -0.00090 0.00160 -0.00010 Si(2) 0.00710 0.00760 0.00690 -0.00020 0.00210 -0.00040 Mg(1) 0.00850 0.00970 0.00640 0.00000 0.00230 0.00000 Ti(1) 0.00850 0.00970 0.00640 0.00000 0.00230 0.00000 Mg(2) 0.00570 0.00500 0.00480 0.00000 0.00180 0.00000 Al(2) 0.00570 0.00500 0.00480 0.00000 0.00180 0.00000 Fe(2) 0.00570 0.00500 0.00480 0.00000 0.00180 0.00000 Mg(3) 0.00710 0.00640 0.00530 0.00000 0.00040 0.00000 Al(3) 0.00710 0.00640 0.00530 0.00000 0.00040 0.00000 Fe(3) 0.00710 0.00640 0.00530 0.00000 0.00040 0.00000 Ca(4) 0.01170 0.00950 0.01070 0.00000 0.00570 0.00000 Na(4) 0.01170 0.00950 0.01070 0.00000 0.00570 0.00000