# CIF file
data_findsym-output
_audit_creation_method FINDSYM
_chemical_name_mineral 'Carnallite'
_chemical_formula_sum 'Cl3 H12 K Mg O6'
loop_
_publ_author_name
'E. O. Schlemper'
'P. K. {Sen Gupta}'
'T. Zoltai'
_journal_name_full_name
;
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(H$_{2}$O)$_{6}$KCl$_{3}$
;
_aflow_title 'Carnallite [Mg(H$_{2}$O)$_{6}$KCl$_{3}$] Structure'
_aflow_proto 'A3B12CDE6_oP276_52_d4e_18e_ce_de_2d8e'
_aflow_params 'a,b/a,c/a,z_{1},x_{2},x_{3},x_{4},x_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16},x_{17},y_{17},z_{17},x_{18},y_{18},z_{18},x_{19},y_{19},z_{19},x_{20},y_{20},z_{20},x_{21},y_{21},z_{21},x_{22},y_{22},z_{22},x_{23},y_{23},z_{23},x_{24},y_{24},z_{24},x_{25},y_{25},z_{25},x_{26},y_{26},z_{26},x_{27},y_{27},z_{27},x_{28},y_{28},z_{28},x_{29},y_{29},z_{29},x_{30},y_{30},z_{30},x_{31},y_{31},z_{31},x_{32},y_{32},z_{32},x_{33},y_{33},z_{33},x_{34},y_{34},z_{34},x_{35},y_{35},z_{35},x_{36},y_{36},z_{36},x_{37},y_{37},z_{37}'
_aflow_params_values '16.119,1.39413114958,0.592530554005,0.2514,0.76061,0.24343,0.3692,0.1162,0.16583,0.57525,-0.01474,0.16928,0.58113,0.48834,0.41462,0.58176,0.25235,0.01987,0.74957,-0.02314,0.604,0.75,0.579,0.412,0.751,0.313,0.737,0.673,0.543,0.25,0.722,0.505,0.734,0.848,0.587,0.303,0.845,0.335,0.514,0.509,0.326,0.417,0.494,0.606,0.768,0.572,0.345,0.264,-0.066,0.682,0.399,-0.01,0.568,0.422,-0.058,0.5,0.359,0.817,0.673,0.429,0.811,0.623,0.565,-0.099,0.679,0.573,0.604,0.695,0.438,0.66,0.561,0.411,0.615,0.475,0.0886,0.65668,0.74995,0.42094,0.58981,0.7477,0.2554,0.70704,0.4384,0.2673,0.66936,0.1506,0.4466,0.51041,0.65,0.2967,0.57117,0.7349,0.4259,0.54662,-0.0646,0.3956,0.66912,0.8444,0.5448,0.60769,0.7631,0.4179,0.63155,0.558'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP276'
_symmetry_space_group_name_H-M "P 2/n 21/n 2/a"
_symmetry_Int_Tables_number 52
_cell_length_a 16.11900
_cell_length_b 22.47200
_cell_length_c 9.55100
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z+1/2
3 -x+1/2,y+1/2,-z+1/2
4 -x+1/2,-y,z
5 -x,-y,-z
6 -x,y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 x+1/2,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 4 c 0.25000 0.00000 0.25140 1.00000
Cl1 Cl 4 d 0.76061 0.25000 0.25000 1.00000
Mg1 Mg 4 d 0.24343 0.25000 0.25000 1.00000
O1 O 4 d 0.36920 0.25000 0.25000 1.00000
O2 O 4 d 0.11620 0.25000 0.25000 1.00000
Cl2 Cl 8 e 0.16583 0.57525 -0.01474 1.00000
Cl3 Cl 8 e 0.16928 0.58113 0.48834 1.00000
Cl4 Cl 8 e 0.41462 0.58176 0.25235 1.00000
Cl5 Cl 8 e 0.01987 0.74957 -0.02314 1.00000
H1 H 8 e 0.60400 0.75000 0.57900 1.00000
H2 H 8 e 0.41200 0.75100 0.31300 1.00000
H3 H 8 e 0.73700 0.67300 0.54300 1.00000
H4 H 8 e 0.25000 0.72200 0.50500 1.00000
H5 H 8 e 0.73400 0.84800 0.58700 1.00000
H6 H 8 e 0.30300 0.84500 0.33500 1.00000
H7 H 8 e 0.51400 0.50900 0.32600 1.00000
H8 H 8 e 0.41700 0.49400 0.60600 1.00000
H9 H 8 e 0.76800 0.57200 0.34500 1.00000
H10 H 8 e 0.26400 -0.06600 0.68200 1.00000
H11 H 8 e 0.39900 -0.01000 0.56800 1.00000
H12 H 8 e 0.42200 -0.05800 0.50000 1.00000
H13 H 8 e 0.35900 0.81700 0.67300 1.00000
H14 H 8 e 0.42900 0.81100 0.62300 1.00000
H15 H 8 e 0.56500 -0.09900 0.67900 1.00000
H16 H 8 e 0.57300 0.60400 0.69500 1.00000
H17 H 8 e 0.43800 0.66000 0.56100 1.00000
H18 H 8 e 0.41100 0.61500 0.47500 1.00000
K2 K 8 e 0.08860 0.65668 0.74995 1.00000
Mg2 Mg 8 e 0.42094 0.58981 0.74770 1.00000
O3 O 8 e 0.25540 0.70704 0.43840 1.00000
O4 O 8 e 0.26730 0.66936 0.15060 1.00000
O5 O 8 e 0.44660 0.51041 0.65000 1.00000
O6 O 8 e 0.29670 0.57117 0.73490 1.00000
O7 O 8 e 0.42590 0.54662 -0.06460 1.00000
O8 O 8 e 0.39560 0.66912 0.84440 1.00000
O9 O 8 e 0.54480 0.60769 0.76310 1.00000
O10 O 8 e 0.41790 0.63155 0.55800 1.00000