data_global _chemical_name_mineral 'Mckelveyite-(Y)' loop_ _publ_author_name 'Demartin F' 'Gramaccioli C M' 'Campostrini I' 'Diella V' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 195 _journal_page_last 203 _publ_section_title ; The crystal structure of mckelveyite-(Y)-2M, a new monoclinic polytype from Val Malenco, Italian Alps ; _database_code_amcsd 0006180 _chemical_compound_source '"Cava Fabi," talc quarry near Lanzada, Val Malenco, Lombardy, Italy' _chemical_formula_sum 'Na1.07 Ba2.79 Sr.31 Ca.95 Y.74 Ce.13 C6 O21 H6' _cell_length_a 15.8213 _cell_length_b 9.1364 _cell_length_c 13.7522 _cell_angle_alpha 90 _cell_angle_beta 112.44 _cell_angle_gamma 90 _cell_volume 1837.354 _exptl_crystal_density_diffrn 3.511 _symmetry_space_group_name_H-M 'C 1 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' 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 Na 0.16460 -0.08340 -0.00680 1.00000 0.01800 Ba1 0.06707 0.07929 0.19538 0.93000 0.00890 Sr1 0.06707 0.07929 0.19538 0.07000 0.00890 Ba2 -0.10600 0.58255 0.19136 0.93000 0.01000 Sr2 -0.10600 0.58255 0.19136 0.07000 0.01000 Ba3 0.23060 0.58870 0.18838 0.93000 0.01240 Sr3 0.23060 0.58870 0.18838 0.07000 0.01240 Ca -0.16659 -0.08353 -0.00440 0.83000 0.01650 NaCa -0.16659 -0.08353 -0.00440 0.07000 0.01650 SrCa -0.16659 -0.08353 -0.00440 0.10000 0.01650 Y 0.00000 0.41563 0.00000 0.74000 0.00680 CeY 0.00000 0.41563 0.00000 0.13000 0.00680 CaY 0.00000 0.41563 0.00000 0.12000 0.00680 C1 0.03870 -0.25100 0.11660 1.00000 0.01400 C2 0.20530 0.25590 0.11640 1.00000 0.01100 C3 -0.12640 0.25310 0.11740 1.00000 0.01200 C4 0.01260 0.14760 -0.09910 1.00000 0.01500 C5 0.07840 0.61980 -0.09780 1.00000 0.01400 C6 -0.18990 0.48330 -0.09840 1.00000 0.01400 O11 -0.03200 -0.18490 0.11640 1.00000 0.01400 O12 0.10480 -0.18440 0.11190 1.00000 0.01500 O13 0.04250 -0.39510 0.12880 1.00000 0.01200 O21 0.20330 0.11350 0.10860 1.00000 0.01600 O22 0.13880 0.32430 0.12650 1.00000 0.01100 O23 0.27540 0.32570 0.12080 1.00000 0.01300 O31 -0.12530 0.10860 0.11760 1.00000 0.01400 O32 -0.05460 0.32150 0.12420 1.00000 0.01000 O33 -0.19560 0.31970 0.11520 1.00000 0.01600 O41 0.02710 0.27650 -0.13280 1.00000 0.01800 O42 -0.01630 0.14820 -0.02380 1.00000 0.01900 O43 0.02630 0.02940 -0.13990 1.00000 0.02000 O51 0.12920 0.53990 -0.02420 1.00000 0.01800 O52 -0.00990 0.59540 -0.13090 1.00000 0.01900 O53 0.11000 0.72100 -0.13790 1.00000 0.02100 O61 -0.13770 0.56290 -0.02330 1.00000 0.02100 O62 -0.15060 0.37920 -0.13150 1.00000 0.01900 O63 -0.27640 0.50170 -0.13850 1.00000 0.02200 Wat1 -0.10620 -0.15220 -0.13500 1.00000 0.02000 Wat2 -0.23030 0.10710 -0.13350 1.00000 0.02100 Wat3 -0.29760 -0.20770 -0.13300 1.00000 0.02100 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 Na 0.02100 0.01200 0.02300 0.00000 0.01000 0.00100 Ba1 0.00840 0.00770 0.01110 -0.00010 0.00430 -0.00030 Sr1 0.00840 0.00770 0.01110 -0.00010 0.00430 -0.00030 Ba2 0.01010 0.00920 0.01120 0.00030 0.00460 -0.00070 Sr2 0.01010 0.00920 0.01120 0.00030 0.00460 -0.00070 Ba3 0.01120 0.01150 0.01530 -0.00080 0.00590 -0.00070 Sr3 0.01120 0.01150 0.01530 -0.00080 0.00590 -0.00070 Ca 0.01730 0.01670 0.01600 0.00090 0.00700 0.00050 NaCa 0.01730 0.01670 0.01600 0.00090 0.00700 0.00050 SrCa 0.01730 0.01670 0.01600 0.00090 0.00700 0.00050 Y 0.00610 0.00610 0.00880 -0.00010 0.00330 -0.00010 CeY 0.00610 0.00610 0.00880 -0.00010 0.00330 -0.00010 CaY 0.00610 0.00610 0.00880 -0.00010 0.00330 -0.00010 O11 0.00900 0.01300 0.02200 0.00800 0.00600 0.00100 O12 0.01600 0.00800 0.02600 -0.00200 0.01200 0.00300 O13 0.01500 0.00500 0.01900 0.00200 0.00900 -0.00200 O21 0.01800 0.00700 0.02600 -0.00100 0.01100 -0.00300 O22 0.00700 0.01100 0.01500 0.00500 0.00200 0.00400 O23 0.01300 0.00700 0.02200 -0.00100 0.00900 0.00300 O31 0.01800 0.00500 0.02300 0.00100 0.01300 0.00000 O32 0.01300 0.00600 0.01300 0.00000 0.00700 0.00200 O33 0.01100 0.01000 0.03200 0.00800 0.01200 0.00500 O41 0.01800 0.01300 0.02600 0.00100 0.01200 0.00000 O42 0.02700 0.02200 0.01200 0.00200 0.01100 -0.00200 O43 0.02600 0.01700 0.02100 0.00100 0.01200 -0.00400 O51 0.01700 0.02000 0.01800 0.00000 0.00700 0.00800 O52 0.01500 0.01800 0.02700 0.00000 0.00900 0.00400 O53 0.02100 0.02000 0.02200 -0.00400 0.01000 0.00500 O61 0.01500 0.02600 0.02100 0.00000 0.00500 -0.00600 O62 0.01300 0.02100 0.02400 -0.00100 0.00900 -0.00400 O63 0.01100 0.02500 0.02600 0.00300 0.00400 -0.00300 Wat1 0.01800 0.02100 0.02200 0.00400 0.00900 0.00100 Wat2 0.01800 0.01900 0.02400 0.00200 0.00500 0.00300 Wat3 0.01600 0.02400 0.02200 -0.00200 0.00700 -0.00300