data_global _chemical_name_mineral 'Kolitschite' loop_ _publ_author_name 'Grey I E' 'Mumme W G' 'Bordet P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 1355 _journal_page_last 1364 _publ_section_title ; A new crystal-chemical variation of the alunite-type structure in monoclinic PbZn0.5Fe3(AsO4)2(OH)6 ; _database_code_amcsd 0006197 _chemical_compound_source 'Broken Hill, Australia' _chemical_formula_sum 'Pb Zn.438 Fe3 As2 O14 H6' _cell_length_a 25.8898 _cell_length_b 14.8753 _cell_length_c 12.1700 _cell_angle_alpha 90 _cell_angle_beta 110.681 _cell_angle_gamma 90 _cell_volume 4384.875 _exptl_crystal_density_diffrn 4.746 _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 Pb1 0.61159 0.11420 0.99550 1.00000 0.04000 Pb2 0.60614 0.63451 0.00350 1.00000 0.03340 Zn1 0.78368 0.87240 0.25700 0.70000 0.02050 Zn2 0.71580 0.87600 0.24300 0.17700 0.05500 Fe1 0.74873 0.62470 0.24300 1.00000 0.01210 Fe2 0.62168 0.49720 0.75470 1.00000 0.00770 Fe3 0.00000 0.12420 0.75000 1.00000 0.00680 Fe4 0.00000 0.37430 0.25000 1.00000 0.00670 Fe5 0.37592 0.75080 0.24290 1.00000 0.00810 Fe6 0.12343 0.50100 0.25240 1.00000 0.00710 Fe7 0.87789 0.74670 0.24730 1.00000 0.00890 As1 0.04625 0.37548 0.02730 1.00000 0.00670 As2 0.70550 0.37440 0.96490 1.00000 0.00910 As3 0.29788 0.12454 0.03080 1.00000 0.00880 As4 0.04865 0.87495 0.02930 1.00000 0.00740 O1 0.02120 0.37440 0.88360 1.00000 0.00700 O2 0.49370 0.12370 0.58010 1.00000 0.00900 O3 0.41460 0.78240 0.41620 1.00000 0.01000 O4 0.91310 0.53280 0.91640 1.00000 0.01000 O5 0.26510 0.37570 0.39020 1.00000 0.01900 O6 0.74350 0.87480 0.58830 1.00000 0.01300 O7 0.83480 0.78220 0.57910 1.00000 0.00900 O8 0.83550 0.96720 0.58010 1.00000 0.01300 O9 0.72270 0.87500 0.11510 1.00000 0.02700 O10 0.83700 0.46820 0.57980 1.00000 0.01000 O11 0.74320 0.37570 0.57660 1.00000 0.01200 O12 0.33690 0.21800 0.08120 1.00000 0.01000 O13 0.97610 0.12530 0.11480 1.00000 0.01000 O14 0.08750 0.03150 0.58530 1.00000 0.01100 O15 0.08900 0.21590 0.58540 1.00000 0.01000 O16 0.99530 0.12720 0.58180 1.00000 0.00900 O-H17 0.31290 0.71690 0.29830 1.00000 0.01100 O-H18 0.18850 0.53310 0.20630 1.00000 0.01200 O-H19 0.18950 0.02520 0.20090 1.00000 0.01100 O-H20 0.30790 0.22630 0.28860 1.00000 0.01100 O-H21 0.05890 0.97130 0.30190 1.00000 0.00600 O-H22 0.59140 0.37400 0.70510 1.00000 0.00700 O-H23 0.15340 0.12560 0.80140 1.00000 0.01500 O-H24 0.94130 0.21990 0.69930 1.00000 0.00700 O-H25 0.94000 0.28080 0.19800 1.00000 0.00700 O-H26 0.05950 0.47110 0.30040 1.00000 0.00700 O-H27 0.84900 0.62500 0.70290 1.00000 0.01200 O-H28 0.09240 0.62440 0.20320 1.00000 0.00700 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 Pb1 0.03250 0.06350 0.01810 -0.01240 0.00180 0.00330 Pb2 0.02460 0.05200 0.01850 -0.00200 0.00110 0.00260 Zn1 0.00900 0.04700 0.00700 0.00110 0.00380 0.00010 Zn2 0.01600 0.13000 0.01200 0.00200 0.00200 0.00900