data_global _amcsd_formula_title 'K2 Ni3 S4' loop_ _publ_author_name 'Elder S' 'Jobic S' 'Brec R' 'Gelabert M' 'DiSalvo F' _journal_name_full 'Journal of Alloys and Compounds' _journal_volume 235 _journal_year 1996 _journal_page_first 135 _journal_page_last 142 _publ_section_title ; Structural and electronic properties of K2 Ni3 S4, a pseudo-two dimensional compound with a honeycomb-like arrangement _cod_database_code 1005023 ; _database_code_amcsd 0012775 _chemical_formula_sum 'Ni3 K2 S4' _cell_length_a 5.723 _cell_length_b 10.040 _cell_length_c 26.05899 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1497.321 _exptl_crystal_density_diffrn 3.394 _symmetry_space_group_name_H-M 'F d d d' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '3/4+x,-y,3/4+z' '3/4+x,1/2-y,1/4+z' '1/4+x,-y,1/4+z' '1/4+x,1/2-y,3/4+z' '3/4-x,y,3/4-z' '3/4-x,1/2+y,1/4-z' '1/4-x,y,1/4-z' '1/4-x,1/2+y,3/4-z' '-x,3/4+y,3/4+z' '-x,1/4+y,1/4+z' '1/2-x,3/4+y,1/4+z' '1/2-x,1/4+y,3/4+z' 'x,3/4-y,3/4-z' 'x,1/4-y,1/4-z' '1/2+x,3/4-y,1/4-z' '1/2+x,1/4-y,3/4-z' '3/4+x,3/4+y,-z' '3/4+x,1/4+y,1/2-z' '1/4+x,3/4+y,1/2-z' '1/4+x,1/4+y,-z' '3/4-x,3/4-y,z' '3/4-x,1/4-y,1/2+z' '1/4-x,3/4-y,1/2+z' '1/4-x,1/4-y,z' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni1 0.12500 0.12500 0.12500 Ni2 0.37500 0.37500 0.12443 K1 0.62500 0.12500 0.04451 S1 0.12920 -0.04130 0.06876 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 Ni1 0.01270 0.00820 0.01430 0.00000 0.00000 0.00000 Ni2 0.01110 0.00760 0.01390 -0.00100 0.00000 0.00000 K1 0.02300 0.02000 0.02200 -0.00200 0.00000 0.00000 S1 0.01600 0.01070 0.01430 0.00000 0.00020 -0.00060