data_global _chemical_name_mineral 'Villamaninite' loop_ _publ_author_name 'Marcos C' 'Paniagua A' 'Moreiras D B' 'Garcia-Granda S' 'Diaz M R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 52 _journal_year 1996 _journal_page_first 899 _journal_page_last 904 _publ_section_title ; Villamaninite, a case of noncubic pyrite-type structure Sample: 2 Note: anisoU's from ICSD ; _database_code_amcsd 0009900 _chemical_compound_source 'Villamanin, Leon, Spain' _chemical_formula_sum '(Cu.53 Ni.27 Co.13 Fe.07) S2' _cell_length_a 5.704 _cell_length_b 5.703 _cell_length_c 5.704 _cell_angle_alpha 90 _cell_angle_beta 89.99 _cell_angle_gamma 90 _cell_volume 185.551 _exptl_crystal_density_diffrn 4.483 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-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 CuM1 0.74750 0.10000 0.49750 0.53000 0.00950 NiM1 0.74750 0.10000 0.49750 0.27000 0.00950 CoM1 0.74750 0.10000 0.49750 0.13000 0.00950 FeM1 0.74750 0.10000 0.49750 0.07000 0.00950 CuM2 0.24830 0.10300 0.00190 0.53000 0.00930 NiM2 0.24830 0.10300 0.00190 0.27000 0.00930 CoM2 0.24830 0.10300 0.00190 0.13000 0.00930 FeM2 0.24830 0.10300 0.00190 0.07000 0.00930 S1 0.85300 -0.00200 0.10600 1.00000 0.01100 S2 0.13700 -0.00700 0.60600 1.00000 0.01000 S3 0.64400 0.20800 0.89600 1.00000 0.00700 S4 0.34710 0.20400 0.39700 1.00000 0.00590 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 CuM1 0.00960 0.00980 0.00910 0.00040 -0.00010 0.00090 NiM1 0.00960 0.00980 0.00910 0.00040 -0.00010 0.00090 CoM1 0.00960 0.00980 0.00910 0.00040 -0.00010 0.00090 FeM1 0.00960 0.00980 0.00910 0.00040 -0.00010 0.00090 CuM2 0.00910 0.00940 0.00960 -0.00020 -0.00100 0.00020 NiM2 0.00910 0.00940 0.00960 -0.00020 -0.00100 0.00020 CoM2 0.00910 0.00940 0.00960 -0.00020 -0.00100 0.00020 FeM2 0.00910 0.00940 0.00960 -0.00020 -0.00100 0.00020 S1 0.00900 0.01300 0.01200 0.00500 -0.00300 0.00100 S2 0.00500 0.01300 0.01200 -0.00200 0.00400 -0.00100 S3 0.00900 0.00700 0.00500 -0.00100 -0.00100 0.00200 S4 0.00700 0.00500 0.00600 -0.00300 0.00000 0.00300