data_global _amcsd_formula_title 'Cs3.4 F39.4 Yb12' loop_ _publ_author_name 'Aleonard S' 'Lambert B' 'Pannetier J' 'Gorius M' 'Roux M' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 58 _journal_year 1985 _journal_page_first 226 _journal_page_last 232 _publ_section_title ; Etude par diffraction neutronique de la phase Cs4-x Yb12 F40-x (0<= X <=1): Hypothese Structurale. _cod_database_code 1008348 ; _database_code_amcsd 0016259 _chemical_formula_sum 'Yb3 Cs.85 F9.85' _cell_length_a 7.999 _cell_length_b 7.999 _cell_length_c 17.078 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 946.322 _exptl_crystal_density_diffrn 5.750 _symmetry_space_group_name_H-M 'P 63 m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x,-y,1/2+z' 'x,x-y,z' '-x+y,-x,z' 'y,x,1/2+z' 'y,-x+y,1/2+z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb1 0.51160 -0.51160 0.00230 1.00000 Yb2 0.50610 -0.50610 0.25280 1.00000 Cs1 0.00000 0.00000 0.37110 0.89000 Cs2 0.00000 0.00000 0.13140 0.81000 F1 0.49830 -0.49830 0.37930 1.00000 F2 0.51760 -0.51760 0.12470 1.00000 F3 0.21310 -0.21310 0.00090 1.00000 F4 0.16450 -0.16450 0.49880 1.00000 F5 0.83030 -0.83030 0.24490 1.00000 F6 0.22200 -0.22200 0.24540 1.00000 F7 0.33333 0.66667 0.47550 1.00000 F8 0.33333 0.66667 0.78420 0.70000 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 Yb1 0.00740 0.00740 0.00940 0.00550 0.00290 -0.00290 Yb2 0.00710 0.00710 0.00360 0.00300 0.00060 -0.00060 Cs1 0.03490 0.03490 0.00010 0.01750 0.00000 0.00000 Cs2 0.02360 0.02360 0.00330 0.01180 0.00000 0.00000 F1 0.05850 0.05850 0.00800 0.03830 0.00540 -0.00540 F2 0.05740 0.05740 0.00450 0.02710 -0.00650 0.00650 F3 0.00460 0.00460 0.04590 -0.00200 -0.00170 0.00170 F4 0.00560 0.00560 0.04820 0.00410 -0.00510 0.00510 F5 0.01290 0.01290 0.05470 0.00330 -0.00020 0.00020 F6 0.01800 0.01800 0.07560 0.00820 0.00120 -0.00120 F7 0.00060 0.00060 0.13110 0.00030 0.00000 0.00000 F8 0.02250 0.02250 0.00010 0.01130 0.00000 0.00000