#------------------------------------------------------------------------------ #$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $ #$Revision: 1063 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000211.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_5000211 _chemical_name_systematic 'Potassium magnesium chloride hexahydrate' _chemical_name_mineral 'Carnallite' _chemical_formula_structural 'K Mg Cl3 (H2 O)6' _chemical_formula_sum 'Cl3 H12 K Mg O6' _[local]_cod_chemical_formula_sum_orig 'H12 Cl3 K Mg O6' _publ_section_title ; Refinement of the structure of carnallite, Mg (H~2~ O)~6~ K Cl~3~ ; loop_ _publ_author_name 'Schlemper, E O' 'Sen Gupta, P K' 'Zoltai, T' _journal_name_full 'American Mineralogist' _journal_volume 70 _journal_year 1985 _journal_page_first 1309 _journal_page_last 1313 _cell_length_a 16.11899(300) _cell_length_b 22.47198(400) _cell_length_c 9.551(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3459.6 _cell_formula_units_Z 12 _exptl_crystal_density_meas 1.6 _symmetry_space_group_name_H-M 'P n n a' _symmetry_Int_Tables_number 52 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,z' 'x,1/2-y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2+x,y,-z' '-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Mg2+ 2.000 Cl1- -1.000 O2- -2.000 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 K1 K1+ 4 c 0.25 0. 0.2486(1) 1. 0 d K2 K1+ 8 e 0.08860(4) 0.15668(3) 0.74995(7) 1. 0 d Mg1 Mg2+ 4 d 0.25657(6) 0.25 0.25 1. 0 d Mg2 Mg2+ 8 e 0.42094(4) 0.08981(3) 0.74770(8) 1. 0 d Cl1 Cl1- 8 e 0.16583(4) 0.07525(3) 0.98526(6) 1. 0 d Cl2 Cl1- 4 d 0.23939(5) 0.25 0.75 1. 0 d Cl3 Cl1- 8 e 0.16928(4) 0.08113(3) 0.48834(6) 1. 0 d Cl4 Cl1- 8 e 0.41462(4) 0.08176(3) 0.25235(7) 1. 0 d Cl5 Cl1- 8 e 0.01987(4) 0.24957(3) 0.97686(6) 1. 0 d O1 O2- 4 d 0.1308(2) 0.25 0.25 1. 0 d O2 O2- 4 d 0.3834(1) 0.25 0.25 1. 0 d O3 O2- 8 e 0.2554(1) 0.20704(2) 0.4384(2) 1. 0 d O4 O2- 8 e 0.2673(1) 0.16936(8) 0.1506(2) 1. 0 d O5 O2- 8 e 0.4466(1) 0.01041(7) 0.6500(2) 1. 0 d O6 O2- 8 e 0.2967(1) 0.07117(9) 0.7349(2) 1. 0 d O7 O2- 8 e 0.4259(1) 0.04662(8) 0.9354(2) 1. 0 d O8 O2- 8 e 0.3956(1) 0.16912(8) 0.8444(2) 1. 0 d O9 O2- 8 e 0.5448(1) 0.10769(9) 0.7631(2) 1. 0 d O10 O2- 8 e 0.4179(1) 0.13155(8) 0.5580(2) 1. 0 d H1 H1+ 8 e 0.604(2) 0.250(1) 0.679(3) 1. 0 d H2 H1+ 8 e 0.412(1) 0.251(1) 0.313(3) 1. 0 d H3 H1+ 8 e 0.737(2) 0.173(1) 0.543(3) 1. 0 d H4 H1+ 8 e 0.250(2) 0.222(1) 0.505(3) 1. 0 d H5 H1+ 8 e 0.734(2) 0.348(1) 0.587(3) 1. 0 d H6 H1+ 8 e 0.303(2) 0.345(1) 0.335(3) 1. 0 d H7 H1+ 8 e 0.514(2) 0.009(1) 0.326(3) 1. 0 d H8 H1+ 8 e 0.417(2) 0.994(1) 0.606(3) 1. 0 d H9 H1+ 8 e 0.768(2) 0.072(1) 0.345(3) 1. 0 d H10 H1+ 8 e 0.264(2) 0.434(2) 0.682(4) 1. 0 d H11 H1+ 8 e 0.399(2) 0.490(1) 0.568(3) 1. 0 d H12 H1+ 8 e 0.422(1) 0.442(1) 0.500(3) 1. 0 d H13 H1+ 8 e 0.359(2) 0.317(1) 0.673(3) 1. 0 d H14 H1+ 8 e 0.429(2) 0.311(1) 0.623(3) 1. 0 d H15 H1+ 8 e 0.565(1) 0.401(1) 0.679(3) 1. 0 d H16 H1+ 8 e 0.573(2) 0.104(1) 0.695(3) 1. 0 d H17 H1+ 8 e 0.438(2) 0.160(1) 0.561(3) 1. 0 d H18 H1+ 8 e 0.411(2) 0.115(1) 0.475(4) 1. 0 d _cod_database_code 5000211