#MD System 2.0 @Title Cs2InAgCl6_mp-1096926_symmetrized.cif @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Occupancy double 1.0 Site int 1 Spin double 0.0 WyckoffPosition int -1 @end @data 55 {} {0.25 0.25 0.25} Cs0 1.0 1 0.0 3 49 {} {0 0 0} In1 1.0 2 0.0 1 47 {} {0.5 0.5 0.5} Ag2 1.0 3 0.001 2 17 {} {0.24390174 0.5 0.5} Cl3 1.0 4 0.0 5 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {10.38902576 10.38902576 10.38902576 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} Fm-3m 225 {{10.38902576 0 0} {0 10.38902576 0} {0 0 10.38902576}} {{0.09625541635 0 0} {0 0.09625541635 0} {0 0 0.09625541635}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 2 0 0 3 0 0 0 2 0 0 0 0 0 0 0 3 1 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 32 12 {0 0 0} 0 1 2 33 {0 0 0} 0 2 2 14 {0 0 1} 0 1 34 3 {0 0 0} 0 1 7 22 {0 0 0} 0 1 0 22 {0 0 0} 0 3 3 0 {1 0 0} 0 0 13 30 {0 0 -1} 0 3 0 7 {0 0 -1} 0 1 2 19 {0 1 0} 0 2 14 3 {-1 0 0} 0 2 6 15 {1 1 0} 0 0 14 20 {0 0 0} 0 0 21 14 {0 0 0} 0 3 3 6 {0 0 0} 0 3 2 7 {0 1 0} 0 2 12 1 {0 0 0} 0 1 5 16 {0 1 0} 0 1 39 4 {0 0 -1} 0 4 39 11 {0 0 0} 0 1 24 4 {-1 0 0} 0 1 30 1 {0 -1 0} 0 3 0 5 {0 -1 0} 0 3 2 1 {0 0 0} 0 1 0 39 {0 0 0} 0 1 7 39 {0 0 1} 0 0 34 14 {1 0 0} 0 3 5 2 {0 0 -1} 0 1 6 34 {0 0 0} 0 2 1 13 {0 1 1} 0 3 6 1 {0 0 0} 0 1 22 5 {0 0 0} 0 1 4 23 {0 0 0} 0 2 12 0 {0 0 0} 0 1 3 17 {0 0 0} 0 1 18 5 {0 -1 0} 0 1 3 36 {0 0 0} 0 2 5 15 {0 1 0} 0 1 26 5 {0 0 0} 0 2 2 12 {0 0 0} 0 4 32 10 {0 0 0} 0 1 16 0 {0 0 0} 0 1 6 26 {1 0 0} 0 1 7 19 {0 0 0} 0 4 27 9 {0 0 0} 0 1 0 20 {0 0 0} 0 1 7 20 {0 0 1} 0 2 4 15 {1 0 0} 0 0 36 12 {0 0 0} 0 1 6 33 {0 0 0} 0 1 35 5 {0 0 0} 0 1 28 6 {0 -1 0} 0 1 25 0 {0 0 0} 0 1 21 6 {-1 0 0} 0 3 3 4 {0 0 0} 0 2 13 6 {0 -1 0} 0 0 13 31 {0 0 0} 0 4 18 8 {0 0 0} 0 1 18 3 {-1 0 0} 0 1 29 0 {0 0 0} 0 3 7 4 {0 0 0} 0 0 25 14 {0 0 0} 0 1 16 2 {0 -1 -1} 0 4 11 38 {0 0 0} 0 1 6 25 {1 0 0} 0 2 13 3 {0 0 0} 0 1 21 1 {-1 0 -1} 0 1 7 37 {0 0 0} 0 1 0 18 {0 0 0} 0 4 11 37 {0 0 -1} 0 4 36 11 {0 0 0} 0 2 4 14 {1 0 1} 0 0 14 35 {0 0 0} 0 1 3 27 {1 0 0} 0 1 34 1 {0 0 -1} 0 2 13 4 {0 0 -1} 0 1 26 1 {-1 0 0} 0 3 0 7 {0 0 0} 0 0 14 24 {0 0 -1} 0 2 5 13 {0 1 0} 0 0 17 13 {0 0 0} 0 1 1 23 {0 0 0} 0 1 31 3 {0 0 0} 0 1 31 5 {0 -1 0} 0 1 27 7 {0 0 0} 0 0 29 15 {0 0 0} 0 1 0 36 {0 0 0} 0 2 2 15 {0 1 0} 0 2 6 12 {0 0 0} 0 4 28 10 {0 0 0} 0 1 21 2 {0 0 -1} 0 1 32 7 {0 0 0} 0 1 1 28 {0 1 0} 0 1 5 25 {0 0 0} 0 1 22 2 {0 0 0} 0 1 39 3 {0 0 0} 0 1 6 17 {0 1 0} 0 0 12 23 {0 0 0} 0 0 33 12 {0 0 0} 0 4 8 21 {0 -1 0} 0 3 7 2 {0 0 0} 0 1 26 2 {0 0 0} 0 3 6 3 {0 1 0} 0 1 23 6 {0 0 0} 0 4 10 31 {0 0 0} 0 2 15 3 {-1 0 0} 0 1 7 16 {0 0 1} 0 0 15 19 {0 0 0} 0 1 0 35 {0 0 0} 0 1 7 35 {0 0 1} 0 2 14 5 {0 0 0} 0 1 18 6 {-1 -1 0} 0 1 3 25 {1 0 0} 0 3 4 1 {0 -1 0} 0 3 0 5 {0 0 0} 0 1 4 37 {0 0 0} 0 1 36 6 {0 0 0} 0 0 12 22 {0 0 0} 0 2 1 14 {1 0 1} 0 1 3 32 {0 0 0} 0 4 9 26 {0 0 0} 0 1 5 29 {0 1 0} 0 1 38 1 {0 0 -1} 0 1 17 4 {0 0 -1} 0 4 11 35 {0 0 0} 0 2 15 1 {-1 -1 0} 0 2 13 0 {0 0 0} 0 4 10 30 {0 0 0} 0 4 10 29 {0 0 0} 0 2 7 15 {0 0 0} 0 1 1 19 {1 1 0} 0 2 0 15 {0 0 0} 0 4 24 9 {0 0 0} 0 0 15 18 {0 0 0} 0 2 2 13 {0 1 1} 0 1 20 4 {-1 0 -1} 0 3 3 0 {0 0 0} 0 3 1 2 {1 0 0} 0 1 36 5 {0 0 0} 0 2 3 12 {0 0 0} 0 4 9 25 {0 0 0} 0 4 11 34 {0 0 0} 0 4 20 8 {0 0 0} 0 4 19 8 {0 0 1} 0 1 31 0 {0 0 0} 0 0 37 12 {0 0 0} 0 2 7 14 {0 0 1} 0 2 0 14 {0 0 0} 0 1 32 4 {0 0 0} 0 2 14 6 {-1 0 0} 0 1 20 3 {-1 0 0} 0 3 3 4 {0 0 -1} 0 1 23 3 {0 0 0} 0 1 2 24 {0 0 0} 0 1 1 37 {0 0 0} 0 2 7 13 {0 0 1} 0 3 6 5 {1 0 0} 0 1 24 7 {0 0 0} 0 1 17 1 {0 -1 -1} 0 1 0 32 {0 0 0} 0 1 2 30 {0 1 0} 0 1 2 29 {0 1 0} 0 1 4 27 {1 0 0} 0 1 5 21 {0 0 0} 0 1 4 34 {0 0 1} 0 1 3 28 {0 0 0} 0 3 1 6 {0 0 1} 0 4 17 8 {1 0 0} 0 2 7 12 {0 0 0} 0 3 5 6 {0 0 0} 0 1 5 38 {0 0 0} 0 1 6 31 {0 1 0} 0 4 9 22 {0 0 0} 0 3 4 1 {0 0 0} 0 4 8 16 {0 0 0} 0 0 28 15 {1 0 0} 0 3 7 4 {-1 0 0} 0 1 7 30 {0 0 0} 0 1 7 29 {0 0 0} 0 1 33 5 {0 0 0} 0 1 24 1 {-1 0 0} 0 1 27 0 {0 0 0} 0 1 28 4 {0 0 0} 0 0 27 15 {0 0 0} 0 2 4 12 {0 0 0} 0 0 13 39 {0 0 0} 0 1 2 38 {0 0 1} 0 0 26 15 {0 1 0} 0 1 1 33 {0 0 0} 0 4 33 10 {0 1 0} 0 4 23 9 {1 0 0} 0 1 4 30 {0 0 0} 0 1 2 37 {0 0 0} 0 3 5 2 {0 0 0} 0 0 13 38 {0 -1 0} 0 2 12 5 {0 0 0} 0 1 38 6 {0 0 0} 0 1 2 35 {0 0 1} 0 1 4 19 {1 0 0} 0 0 13 16 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 Dynamic int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end