data_global _chemical_name_mineral 'Vaesite' loop_ _publ_author_name 'Nowack E' 'Schwarzenbach D' 'Gonschorek W' 'Hahn T' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 186 _journal_year 1989 _journal_page_first 213 _journal_page_last 215 _publ_section_title ; Deformationsdichten in CoS2 und NiS2 mit pyritstruktur Note: T = 145 K ; _database_code_amcsd 0010989 _chemical_formula_sum 'Ni S2' _cell_length_a 5.6765 _cell_length_b 5.6765 _cell_length_c 5.6765 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 182.912 _exptl_crystal_density_diffrn 4.460 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni 0.00000 0.00000 0.00000 S 0.39454 0.39454 0.39454 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 Ni 0.00300 0.00300 0.00300 0.00011 0.00011 0.00011 S 0.00287 0.00287 0.00287 -0.00007 -0.00007 -0.00007