data_global _amcsd_formula_title 'NH4(FeF4)' loop_ _publ_author_name 'Leblanc M' 'Ferey G' 'Pape R' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 41 _journal_year 1985 _journal_page_first 657 _journal_page_last 660 _publ_section_title ; Room-Temperature Structure of Ammonium Tetrafluorate(III), NH4(FeF4) _cod_database_code 1000206 ; _database_code_amcsd 0010006 _chemical_formula_sum 'Fe F4 N' _cell_length_a 7.559 _cell_length_b 7.575 _cell_length_c 12.754 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 730.287 _exptl_crystal_density_diffrn 2.653 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe1 0.00000 0.00000 0.00000 Fe2 0.00000 0.00000 0.50000 F1 0.03640 0.25000 -0.03090 F2 0.25010 0.00470 0.46950 F3 0.44920 0.25000 0.01870 F4 0.04840 0.03520 0.14180 F5 0.03600 0.03310 0.64380 N1 0.28800 0.25000 0.25620 N2 0.27470 0.25000 0.75940 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 Fe1 0.00760 0.00840 0.01140 -0.00030 0.00000 0.00020 Fe2 0.00660 0.00440 0.01080 -0.00010 -0.00010 0.00020 F1 0.02440 0.00760 0.03680 0.00000 0.00890 0.00000 F2 0.00850 0.02000 0.03500 0.00900 0.00040 -0.00360 F3 0.01800 0.00650 0.03670 0.00000 0.00600 0.00000 F4 0.02690 0.02960 0.01710 -0.00560 -0.00490 -0.00100 F5 0.02610 0.02880 0.01030 -0.00260 -0.00370 0.00330 N1 0.03500 0.02620 0.01570 0.00000 -0.00680 0.00000 N2 0.01930 0.02490 0.02540 0.00000 -0.00170 0.00000