data_global _amcsd_formula_title 'K2AlF5*(H2O)' loop_ _publ_author_name 'de Kozak A' 'Gredin P' 'Pierrard A' 'Renaudin J' _journal_name_full 'Journal of Fluorine Chemistry' _journal_volume 77 _journal_year 1996 _journal_page_first 39 _journal_page_last 44 _publ_section_title ; The crystal structure of a new form of the dipotassium pentafluoroaluminate hydrate, K2AlF5*(H2O), and of its dehydrate, K2AlF5 _cod_database_code 1000478 ; _database_code_amcsd 0013025 _chemical_formula_sum 'K2 Al F5 O H2' _cell_length_a 6.133 _cell_length_b 7.475 _cell_length_c 6.142 _cell_angle_alpha 90 _cell_angle_beta 97.17 _cell_angle_gamma 90 _cell_volume 279.373 _exptl_crystal_density_diffrn 2.594 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K1 0.07320 0.25000 0.50110 K2 0.50130 0.25000 0.07340 Al1 0.00000 0.00000 0.00000 F1 0.00130 0.25000 0.00190 F2 0.80790 0.99990 0.19250 F3 0.21910 0.99980 0.21900 O1 0.53580 0.25000 0.53580 H1 0.40770 0.66820 0.41010 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 0.03310 0.02100 0.02200 0.00000 0.00110 0.00000 K2 0.02110 0.02120 0.03390 0.00000 0.00120 0.00000 Al1 0.01240 0.00830 0.01340 0.00030 -0.00070 0.00060 F1 0.03280 0.00820 0.03460 0.00000 -0.00140 0.00000 F2 0.03670 0.02540 0.03750 0.01030 0.02060 0.01090 F3 0.03400 0.02140 0.03300 0.00100 -0.01810 0.00080 O1 0.03360 0.02340 0.03770 0.00000 -0.00860 0.00000