#MD System 2.0 @Title (COD #9008651)_P1 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 19 {} K+ 1.0 {0 0 0} K1 1 -1 19 {} K+ 1.0 {0 0.5 0.5} K2 2 -1 19 {} K+ 1.0 {0.5 0 0.5} K3 3 -1 19 {} K+ 1.0 {0.5 0.5 0} K4 4 -1 17 {} Cl -1.0 {0.5 0.5 0.5} Cl1 5 -1 17 {} Cl -1.0 {0.5 1 1} Cl2 6 -1 17 {} Cl -1.0 {1 0.5 1} Cl3 7 -1 17 {} Cl -1.0 {1 1 0.5} Cl4 8 -1 @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} {6.29294 6.29294 6.29294 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{6.29294 0 0} {0 6.29294 0} {0 0 6.29294}} {{0.15890823685 0 0} {0 0.15890823685 0} {0 0 0.15890823685}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine 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