data_global _chemical_name_mineral 'Nowackiite' loop_ _publ_author_name 'Marumo F' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 124 _journal_year 1967 _journal_page_first 352 _journal_page_last 368 _publ_section_title ; The crystal structure of nowackiite, Cu6Zn3As4S12 ; _database_code_amcsd 0010640 _chemical_compound_source 'Lengenbach, Binnatal, Switzerland' _chemical_formula_sum '(Cu6 Zn3) As4 S12' _cell_length_a 13.440 _cell_length_b 13.440 _cell_length_c 9.17 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1434.493 _exptl_crystal_density_diffrn 4.382 _symmetry_space_group_name_H-M 'R 3' 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' '-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_occupancy _atom_site_U_iso_or_equiv Cu 0.07410 0.29320 0.99870 0.66670 0.01127 Zn1 0.07410 0.29320 0.99870 0.33330 0.01127 Cu2 0.30880 0.22750 0.99200 0.66670 0.00912 Zn2 0.30880 0.22750 0.99200 0.33330 0.00912 Cu3 0.38950 0.55390 0.00880 0.66670 0.01836 Zn3 0.38950 0.55390 0.00880 0.33330 0.01836 As1 0.55330 0.16800 0.00710 1.00000 0.01064 As2 0.00000 0.00000 0.98080 1.00000 0.00659 S1 0.36950 0.10260 0.07920 1.00000 0.01153 S2 0.43800 0.41500 0.07080 1.00000 0.01178 S3 0.12510 0.16460 0.09090 1.00000 0.01368 S4 0.20360 0.47500 0.09610 1.00000 0.01026 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 Cu 0.01146 0.00597 0.01342 0.00226 -0.00233 -0.00449 Zn1 0.01146 0.00597 0.01342 0.00226 -0.00233 -0.00449 Cu2 0.00611 0.00769 0.01074 0.00137 0.00162 -0.00049 Zn2 0.00611 0.00769 0.01074 0.00137 0.00162 -0.00049 Cu3 0.01421 0.01572 0.02262 0.00549 0.00184 0.00027 Zn3 0.01421 0.01572 0.02262 0.00549 0.00184 0.00027 As1 0.00878 0.00995 0.01074 0.00288 -0.00065 -0.00103 As2 0.00837 0.00837 0.00315 0.00419 0.00000 0.00000 S1 0.01132 0.01201 0.01274 0.00707 0.00119 -0.00141 S2 0.01112 0.01036 0.01227 0.00405 0.00038 -0.00043 S3 0.01325 0.00961 0.01896 0.00638 0.00303 0.00081 S4 0.00618 0.01297 0.01210 0.00522 0.00168 0.00552