#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000165.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_1000165 _chemical_name_systematic ; Caesium lithium aluminium fluoride (1/.5/1.5/6) ; _chemical_formula_structural 'Cs Li0.5 Al1.5 F6' _chemical_formula_sum 'Al1.5 Cs F6 Li.5' _publ_section_title ; Ordre cationique 0.333 dans les pyrochlores: A(I) (M(I)~0.5~ Al~1.5~) F~6~ (M= Li, Na, K, Rb) ; loop_ _publ_author_name 'Courbion, G' 'Jacoboni, C' 'de=Pape, R' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 9 _journal_year 1974 _journal_page_first 425 _journal_page_last 434 _cell_length_a 7.106(3) _cell_length_b 7.106 _cell_length_c 7.106 _cell_angle_alpha 58.8(1) _cell_angle_beta 58.8 _cell_angle_gamma 58.8 _cell_volume 246.8 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'R -3 m R' _symmetry_Int_Tables_number 166 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'y,x,z' 'y,z,x' 'x,z,y' 'z,x,y' 'z,y,x' '-x,-y,-z' '-y,-x,-z' '-y,-z,-x' '-x,-z,-y' '-z,-x,-y' '-z,-y,-x' loop_ _atom_type_symbol _atom_type_oxidation_number Cs1+ 1.000 Li1+ 1.000 Al3+ 3.000 F1- -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 Cs1 Cs1+ 2 c 0.374 0.374 0.374 1. 0 d Li1 Li1+ 1 a 0. 0. 0. 1. 0 d Al1 Al3+ 3 d 0.5 0. 0. 1. 0 d F1 F1- 6 h 0.32 0.32 -0.09 1. 0 d F2 F1- 6 h -0.075 -0.075 0.34 1. 0 d _refine_ls_R_factor_all 0.1