#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000199.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000199 _chemical_name_systematic 'AMMONIUM ALUMINIUM TETRAFLUORIDE' _chemical_formula_structural 'N H4 AL F4' _chemical_formula_sum 'Al F4 H4 N' _[local]_cod_chemical_formula_sum_orig 'H4 Al F4 N' _publ_section_title ; Etude de la filiation structurale des phases M(I) Al F~4~ (M(I) = K, Rb, Tl, N H~4~, Cs) ; loop_ _publ_author_name 'Fourquet, J L' 'Plet, F' 'Courbion, G' 'Bulou, A' 'de Pape, R' _journal_name_full 'Revue de Chimie Minerale' _journal_coden_ASTM RVCMA8 _journal_volume 16 _journal_year 1979 _journal_page_first 490 _journal_page_last 500 _cell_length_a 5.078(2) _cell_length_b 5.078(2) _cell_length_c 12.715(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 327.9 _cell_formula_units_Z 4 _exptl_crystal_density_meas 2.44(1) _symmetry_space_group_name_H-M 'I -4 c 2' _symmetry_Int_Tables_number 120 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-x,y,1/2+z' 'x,-y,1/2+z' '-y,x,-z' 'y,-x,-z' '-y,-x,1/2-z' 'y,x,1/2-z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-y,1/2+x,1/2-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2-x,-z' '1/2+y,1/2+x,-z' loop_ _atom_type_symbol _atom_type_oxidation_number N3- -3.000 Al3+ 3.000 F1- -1.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag N1 N3- 4 c 0. 0.5 0.25 1. 4 d Al1 Al3+ 4 b 0. 0. 0. 1. 0 d F1 F1- 8 f 0. 0. 0.1386(2) 1. 0 d F2 F1- 8 h 0.2097(8) 0.7097(8) 0. 1. 0 d H1 H1+ 16 i -1. -1. -1. 1. 0 dum _refine_ls_R_factor_all 0.034 _cod_database_code 1000199