data_global _chemical_name_mineral 'Nickelalumite' loop_ _publ_author_name 'Uvarova Y A' 'Sokolova E' 'Hawthorne F C' 'Karpenko V V' 'Agakhanov A A' 'Pautov L A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 1511 _journal_page_last 1519 _publ_section_title ; The crystal chemistry of the "nickelalumite"-group minerals ; _database_code_amcsd 0006062 _chemical_formula_sum 'Ni.55 Zn.39 V.02 Fe.01 Al4 S O19 H18' _cell_length_a 10.2567 _cell_length_b 8.8815 _cell_length_c 17.0989 _cell_angle_alpha 90 _cell_angle_beta 95.548 _cell_angle_gamma 90 _cell_volume 1550.326 _exptl_crystal_density_diffrn 2.234 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-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 NiM 0.74867 0.49993 0.49280 0.55000 0.00680 ZnM 0.74867 0.49993 0.49280 0.39000 0.00680 VM 0.74867 0.49993 0.49280 0.02000 0.00680 FeM 0.74867 0.49993 0.49280 0.01000 0.00680 Al1 0.00010 0.32860 0.50160 1.00000 0.00810 Al2 0.50050 0.67410 0.50450 1.00000 0.00830 Al3 0.24850 0.16110 0.49760 1.00000 0.00760 Al4 0.24960 -0.16060 0.50010 1.00000 0.00750 S 0.48870 0.10940 0.74060 1.00000 0.01070 O13 0.52420 0.02520 0.67170 1.00000 0.01860 O14 0.91580 0.48920 0.28900 1.00000 0.02970 O15 0.60950 0.16370 0.78550 1.00000 0.02120 O16 0.40750 0.23920 0.71420 1.00000 0.02410 O-h1 0.58160 0.49710 0.55400 1.00000 0.00660 O-h2 0.92190 0.49930 0.44270 1.00000 0.00780 O-h3 0.64970 0.32110 0.43750 1.00000 0.00720 O-h4 0.84730 0.32460 0.55670 1.00000 0.00730 O-h5 0.10680 0.19380 0.55880 1.00000 0.01000 O-h6 0.18200 -0.00110 0.43760 1.00000 0.00840 O-h7 0.64770 0.68240 0.44300 1.00000 0.00630 O-h8 0.85000 0.67490 0.55590 1.00000 0.00790 O-h9 -0.10580 0.19490 0.44210 1.00000 0.01000 O-h10 0.61040 0.80370 0.56290 1.00000 0.00990 O-h11 0.39470 -0.19450 0.44530 1.00000 0.00970 O-h12 0.31260 0.00160 0.55950 1.00000 0.00790 Ow17 -0.15290 -0.22240 0.22250 1.00000 0.02450 Ow18 0.72710 0.40180 0.69380 1.00000 0.05180 Ow19 -0.02550 0.00650 0.31350 1.00000 0.03390 H1 -0.24600 -0.20800 0.22800 1.00000 0.02940 H2 -0.12400 -0.31800 0.24700 1.00000 0.02940 H3 0.77500 0.49000 0.71700 1.00000 0.06220 H4 0.70300 0.33400 0.73500 1.00000 0.06220 H5 -0.03400 0.08800 0.27500 1.00000 0.04060 H6 -0.06100 -0.08700 0.28900 1.00000 0.04060 H7 0.62000 0.48400 0.60900 1.00000 0.00800 H8 0.89200 0.49700 0.38600 1.00000 0.00940 H9 0.64800 0.31700 0.37970 1.00000 0.00870 H10 0.84400 0.32000 0.61400 1.00000 0.00880 H11 0.08800 0.11800 0.59800 1.00000 0.01200 H12 0.13000 0.00300 0.38600 1.00000 0.01010 H13 0.62600 0.69700 0.38600 1.00000 0.00760 H14 0.86500 0.67800 0.61390 1.00000 0.00950 H15 -0.08700 0.11800 0.40300 1.00000 0.01200 H16 0.59600 0.87400 0.60600 1.00000 0.01190 H17 0.41100 -0.13400 0.39900 1.00000 0.01160 H18 0.37100 0.01100 0.60900 1.00000 0.00940 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 NiM 0.00260 0.00230 0.01570 -0.00010 0.00170 -0.00030 ZnM 0.00260 0.00230 0.01570 -0.00010 0.00170 -0.00030 VM 0.00260 0.00230 0.01570 -0.00010 0.00170 -0.00030 FeM 0.00260 0.00230 0.01570 -0.00010 0.00170 -0.00030 Al1 0.00610 0.00530 0.01280 -0.00010 0.00040 -0.00020 Al2 0.00550 0.00540 0.01400 0.00030 0.00060 -0.00040 Al3 0.00590 0.00320 0.01360 0.00020 0.00140 -0.00010 Al4 0.00570 0.00240 0.01430 -0.00040 0.00070 -0.00040 S 0.01150 0.01120 0.00940 -0.00050 0.00110 0.00020 O13 0.02950 0.01380 0.01320 -0.00130 0.00560 0.00330 O14 0.04030 0.03510 0.01500 0.02230 0.00890 0.00040 O15 0.02060 0.02420 0.01710 -0.00750 -0.00670 0.00080 O16 0.02480 0.02110 0.02570 0.01440 -0.00030 -0.00370 O-h1 0.00520 0.00540 0.00920 0.00160 0.00030 -0.00200 O-h2 0.00650 0.00600 0.01040 -0.00130 -0.00160 -0.00080 O-h3 0.00890 0.00600 0.00650 -0.00010 -0.00050 -0.00020 O-h4 0.00850 0.00300 0.00990 -0.00240 -0.00160 -0.00170 O-h5 0.01030 0.00830 0.01200 0.00010 0.00340 0.00220 O-h6 0.00730 0.00720 0.00980 0.00040 -0.00430 0.00020 O-h7 0.00510 0.00530 0.00830 -0.00080 -0.00060 -0.00250 O-h8 0.00790 0.00670 0.00940 -0.00160 0.00180 0.00260 O-h9 0.00920 0.00850 0.01310 -0.00120 0.00400 -0.00480 O-h10 0.00940 0.00810 0.01260 -0.00380 0.00280 -0.00330 O-h11 0.00960 0.00590 0.01400 0.00140 0.00370 0.00370 O-h12 0.00440 0.00720 0.01100 -0.00100 -0.00450 -0.00050 Ow17 0.02230 0.02280 0.02930 0.00110 0.00660 0.00240 Ow18 0.06230 0.06020 0.03420 -0.03570 0.01100 -0.00600 Ow19 0.04460 0.02920 0.02650 -0.00560 -0.00350 0.00510