data_global _chemical_name_mineral 'Carnallite' 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 _publ_section_title ; Refinement of the structure of carnallite, Mg(H2O)6KCl3 ; _database_code_amcsd 0001005 _chemical_formula_sum 'K Mg Cl3 O6 H12' _cell_length_a 16.119 _cell_length_b 22.472 _cell_length_c 9.551 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3459.622 _exptl_crystal_density_diffrn 1.600 _symmetry_space_group_name_H-M 'P n n a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,1/2+y,1/2+z' 'x,1/2-y,1/2-z' '1/2+x,y,-z' '1/2-x,-y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K1 0.25000 0.00000 0.24860 0.04382 K2 0.08860 0.15668 0.74995 0.04167 Mg1 0.25657 0.25000 0.25000 0.02368 Mg2 0.42094 0.08981 0.74770 0.02394 Cl1 0.23939 0.25000 0.75000 0.03572 Cl2 0.16583 0.07525 0.98526 0.03622 Cl3 0.16928 0.08113 0.48834 0.03660 Cl4 0.41462 0.08176 0.25235 0.03850 Cl5 0.01987 0.24957 0.97686 0.03724 O1 0.13080 0.25000 0.25000 0.04483 O2 0.38340 0.25000 0.25000 0.03990 O3 0.25540 0.20704 0.43840 0.03964 O4 0.26730 0.16936 0.15060 0.04521 O5 0.44660 0.01041 0.65000 0.04293 O6 0.29670 0.07117 0.73490 0.04319 O7 0.42590 0.04662 0.93540 0.04129 O8 0.39560 0.16912 0.84440 0.04585 O9 0.54480 0.10769 0.76310 0.04205 O10 0.41790 0.13155 0.55800 0.04407 H1 0.60400 0.25000 0.67900 0.05193 H2 0.41200 0.25100 0.31300 0.05826 H13 0.73700 0.17300 0.54300 0.05446 H23 0.25000 0.22200 0.50500 0.05446 H14 0.73400 0.34800 0.58700 0.05573 H24 0.30300 0.34500 0.33500 0.04939 H15 0.51400 0.00900 0.32600 0.06459 H25 0.41700 0.99400 0.60600 0.04053 H16 0.76800 0.07200 0.34500 0.06966 H26 0.26400 0.43400 0.68200 0.11399 H17 0.39900 0.49000 0.56800 0.09119 H27 0.42200 0.44200 0.50000 0.03673 H18 0.35900 0.31700 0.67300 0.04433 H28 0.42900 0.31100 0.62300 0.05446 H19 0.56500 0.40100 0.67900 0.03673 H29 0.57300 0.10400 0.69500 0.06713 H110 0.43800 0.16000 0.56100 0.05953 H210 0.41100 0.11500 0.47500 0.10132 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 0.04331 0.04631 0.04164 -0.00110 0.00000 0.00000 K2 0.04607 0.03735 0.04127 0.00073 -0.00109 0.00130 Mg1 0.02356 0.02737 0.02001 0.00000 0.00000 -0.00098 Mg2 0.02396 0.02814 0.01922 0.00000 -0.00172 -0.00087 Cl1 0.03488 0.04247 0.02948 0.00000 0.00000 -0.00565 Cl2 0.03712 0.03889 0.03253 -0.00624 0.00273 -0.00489 Cl3 0.03725 0.04042 0.03189 -0.00495 -0.00491 0.00489 Cl4 0.04567 0.04042 0.02898 0.00477 -0.00507 -0.00522 Cl5 0.03422 0.04938 0.02810 0.00000 -0.00289 0.00272 O1 0.02409 0.08340 0.02657 0.00000 0.00000 0.00250 O2 0.02146 0.06831 0.02911 0.00000 0.00000 -0.00370 O3 0.05831 0.03812 0.02214 -0.00697 0.00047 0.00185 O4 0.04225 0.03991 0.05342 0.00771 -0.01630 -0.01925 O5 0.04186 0.03710 0.04986 0.00844 -0.01443 -0.01805 O6 0.02633 0.07214 0.03138 -0.00752 -0.00164 -0.00152 O7 0.06173 0.03965 0.02214 -0.01064 -0.00413 0.00130 O8 0.03804 0.04068 0.05860 0.00807 -0.01653 -0.01892 O9 0.02698 0.07087 0.02874 -0.00073 -0.00234 0.00207 O10 0.06713 0.03889 0.02620 -0.00734 -0.00569 0.00370