data_global _amcsd_formula_title 'K3Fe3(AsO4)4' loop_ _publ_author_name 'Ouerfelli N' 'Zid M F' 'Jouini T' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 61 _journal_year 2005 _journal_page_first i67 _journal_page_last i69 _publ_section_title ; Compose a charpente bidimensionnelle K3Fe3(AsO4)4 ; _database_code_amcsd 0010443 _chemical_formula_sum 'K3 Fe3 As4 O16' _cell_length_a 10.898 _cell_length_b 21.521 _cell_length_c 6.623 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1553.331 _exptl_crystal_density_diffrn 3.594 _symmetry_space_group_name_H-M 'C m c a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,1/2+y,1/2-z' '1/2+x,+y,1/2-z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-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 K1 0.00000 0.16420 -0.42710 0.61400 0.04220 K2 0.22690 0.27000 0.12200 0.19300 0.04220 K3 -0.08700 0.18600 -0.42000 0.08700 0.05200 K4 0.25000 0.27150 0.25000 0.19900 0.05200 K5 0.25000 0.25000 0.00000 0.09100 0.05200 K6 0.00000 -0.04700 0.47800 0.03600 0.05200 Fe1 0.00000 0.00000 0.00000 1.00000 0.01770 Fe2 0.25000 0.08971 0.25000 1.00000 0.01410 As1 0.00000 0.15191 0.07045 1.00000 0.01320 As2 0.25000 -0.04411 0.25000 1.00000 0.00860 O1 0.00000 0.08700 -0.07120 1.00000 0.01420 O2 0.13770 0.01100 0.20590 1.00000 0.01000 O3 0.21420 -0.08820 0.44900 1.00000 0.01270 O4 0.12350 0.15060 0.22610 1.00000 0.01740 O5 0.00000 0.21390 -0.07580 1.00000 0.03100 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 K1 0.06000 0.04100 0.02500 0.00000 0.00000 -0.00200 K2 0.06000 0.04100 0.02500 0.00000 0.00000 -0.00200 K3 0.05000 0.04500 0.06200 -0.01700 0.01100 0.00500 K4 0.05000 0.04500 0.06200 -0.01700 0.01100 0.00500 K5 0.05000 0.04500 0.06200 -0.01700 0.01100 0.00500 K6 0.05000 0.04500 0.06200 -0.01700 0.01100 0.00500 Fe1 0.01560 0.02070 0.01680 0.00000 0.00000 0.00000 Fe2 0.01310 0.01600 0.01310 0.00000 -0.00080 0.00000 As1 0.00960 0.01180 0.01820 0.00000 0.00000 0.00340 As2 0.01060 0.00970 0.00560 0.00000 -0.00050 0.00000 O1 0.01300 0.01400 0.01500 0.00000 0.00000 0.00300 O2 0.00900 0.00900 0.01200 0.00200 -0.00200 -0.00100 O3 0.01500 0.01400 0.00900 -0.00600 -0.00200 0.00400 O4 0.01200 0.01900 0.02200 0.00100 -0.00300 -0.00500 O5 0.03800 0.02000 0.03600 0.00000 0.00000 0.01800