data_global _amcsd_formula_title 'Ca[Zn8(SO4)2(OH)12Cl2](H2O)9' loop_ _publ_author_name 'Burns P C' 'Roberts A C' 'Nikischer A J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 10 _journal_year 1998 _journal_page_first 923 _journal_page_last 930 _publ_section_title ; The crystal structure of Ca[Zn8(SO4)2(OH)12Cl2](H2O)9, a new phase from slag dumps at Val Varenna, Italy ; _database_code_amcsd 0006760 _chemical_compound_source 'slag dumps at Val Varenna, Italy' _chemical_formula_sum 'Ca Zn8 S2 O29 Cl2 H36' _cell_length_a 8.3797 _cell_length_b 8.3797 _cell_length_c 68.123 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4142.679 _exptl_crystal_density_diffrn 2.882 _symmetry_space_group_name_H-M 'R -3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.66667 0.33333 0.08333 0.02670 Zn1 0.28580 0.41530 -0.00096 0.01770 Zn2 0.00000 0.00000 -0.02619 0.01770 S 0.33333 0.66667 0.04197 0.01920 O1 0.33333 0.66667 0.01980 0.01990 O2 0.30820 0.81830 0.04895 0.03230 O3 0.47890 0.37480 0.01361 0.01550 O4 -0.18850 0.05700 -0.01731 0.01900 Cl 0.00000 0.00000 -0.05949 0.03350 Wat5 0.88000 0.55480 0.05820 0.04370 Wat6 0.66667 0.64110 0.08333 0.05240 H1 0.48000 0.36000 0.02400 0.05000 H2 -0.22000 0.08000 -0.02600 0.05000 H3 0.91000 0.64000 0.06000 0.05000 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 Ca 0.03020 0.03020 0.01950 0.01510 0.00000 0.00000 Zn1 0.01220 0.01360 0.02780 0.00690 0.00020 0.00180 Zn2 0.01430 0.01430 0.02450 0.00710 0.00000 0.00000 S 0.01770 0.01770 0.02210 0.00890 0.00000 0.00000 O1 0.01930 0.01930 0.02100 0.00960 0.00000 0.00000 O2 0.05810 0.03330 0.01940 0.03330 -0.00700 -0.00730 O3 0.01460 0.01290 0.01970 0.00750 -0.00120 0.00120 O4 0.02120 0.01770 0.02370 0.01380 -0.00070 0.00120 Cl 0.03690 0.03690 0.02660 0.01850 0.00000 0.00000 Wat5 0.04180 0.03690 0.04530 0.01440 0.00810 0.00630 Wat6 0.06190 0.04680 0.05350 0.03090 0.00260 0.00130