95 Cu_2 Fe S_4 Sn & I(-4)2m (#121) & tI16 & H2_6 & Stannite Sn 0.00000000 0.00000000 5.37850000 Fe 0.00000000 0.00000000 10.75700000 Sn 2.72450000 2.72450000 10.75700000 S 1.33446010 1.33446010 9.36074140 Sn 0.00000000 5.44900000 5.37850000 Cu 0.00000000 2.72450000 8.06775000 Fe 0.00000000 5.44900000 10.75700000 Sn 2.72450000 8.17350000 10.75700000 S 1.33446010 6.78346010 9.36074140 Sn 0.00000000 10.89800000 5.37850000 Cu 0.00000000 8.17350000 8.06775000 Fe 0.00000000 10.89800000 10.75700000 Sn 5.44900000 0.00000000 5.37850000 Cu 2.72450000 0.00000000 8.06775000 Fe 5.44900000 0.00000000 10.75700000 Sn 8.17350000 2.72450000 10.75700000 S 6.78346010 1.33446010 9.36074140 Fe 0.00000000 0.00000000 0.00000000 Sn 2.72450000 2.72450000 0.00000000 Cu 0.00000000 2.72450000 2.68925000 Cu 2.72450000 0.00000000 2.68925000 Fe 2.72450000 2.72450000 5.37850000 Sn 5.44900000 5.44900000 5.37850000 Cu 2.72450000 5.44900000 8.06775000 Cu 5.44900000 2.72450000 8.06775000 S 1.39003990 1.39003990 3.98224140 S 4.05896010 4.05896010 3.98224140 S 1.39003990 4.05896010 6.77475860 S 4.05896010 1.39003990 6.77475860 Fe 5.44900000 5.44900000 10.75700000 Sn 8.17350000 8.17350000 10.75700000 S 4.11453990 4.11453990 9.36074140 S 6.78346010 6.78346010 9.36074140 Fe 0.00000000 5.44900000 0.00000000 Sn 2.72450000 8.17350000 0.00000000 Cu 0.00000000 8.17350000 2.68925000 Cu 2.72450000 5.44900000 2.68925000 S 1.33446010 4.11453990 1.39625860 Fe 2.72450000 8.17350000 5.37850000 Sn 5.44900000 10.89800000 5.37850000 Cu 2.72450000 10.89800000 8.06775000 Cu 5.44900000 8.17350000 8.06775000 S 1.39003990 6.83903990 3.98224140 S 4.05896010 9.50796010 3.98224140 S 1.39003990 9.50796010 6.77475860 S 4.05896010 6.83903990 6.77475860 Fe 5.44900000 10.89800000 10.75700000 S 4.11453990 9.56353990 9.36074140 Fe 0.00000000 10.89800000 0.00000000 Cu 2.72450000 10.89800000 2.68925000 S 1.33446010 9.56353990 1.39625860 Sn 10.89800000 0.00000000 5.37850000 Cu 8.17350000 0.00000000 8.06775000 Fe 10.89800000 0.00000000 10.75700000 Fe 5.44900000 0.00000000 0.00000000 Sn 8.17350000 2.72450000 0.00000000 Cu 5.44900000 2.72450000 2.68925000 Cu 8.17350000 0.00000000 2.68925000 S 4.11453990 1.33446010 1.39625860 Fe 8.17350000 2.72450000 5.37850000 Sn 10.89800000 5.44900000 5.37850000 Cu 8.17350000 5.44900000 8.06775000 Cu 10.89800000 2.72450000 8.06775000 S 6.83903990 1.39003990 3.98224140 S 9.50796010 4.05896010 3.98224140 S 6.83903990 4.05896010 6.77475860 S 9.50796010 1.39003990 6.77475860 Fe 10.89800000 5.44900000 10.75700000 S 9.56353990 4.11453990 9.36074140 Fe 5.44900000 5.44900000 0.00000000 Sn 8.17350000 8.17350000 0.00000000 Cu 5.44900000 8.17350000 2.68925000 Cu 8.17350000 5.44900000 2.68925000 S 4.11453990 6.78346010 1.39625860 S 6.78346010 4.11453990 1.39625860 Fe 8.17350000 8.17350000 5.37850000 Sn 10.89800000 10.89800000 5.37850000 Cu 8.17350000 10.89800000 8.06775000 Cu 10.89800000 8.17350000 8.06775000 S 6.83903990 6.83903990 3.98224140 S 9.50796010 9.50796010 3.98224140 S 6.83903990 9.50796010 6.77475860 S 9.50796010 6.83903990 6.77475860 Fe 10.89800000 10.89800000 10.75700000 S 9.56353990 9.56353990 9.36074140 Fe 5.44900000 10.89800000 0.00000000 Cu 8.17350000 10.89800000 2.68925000 S 6.78346010 9.56353990 1.39625860 Fe 10.89800000 0.00000000 0.00000000 Cu 10.89800000 2.72450000 2.68925000 S 9.56353990 1.33446010 1.39625860 Fe 10.89800000 5.44900000 0.00000000 Cu 10.89800000 8.17350000 2.68925000 S 9.56353990 6.78346010 1.39625860 Fe 10.89800000 10.89800000 0.00000000 **************************************** Primitive vectors a(1) = 5.44900000 0.00000000 0.00000000 a(2) = 0.00000000 5.44900000 0.00000000 a(3) = 2.72450000 2.72450000 5.37850000 Volume = 159.69627598 Reciprocal vectors b(1) = 0.18351991 0.00000000 -0.09296272 b(2) = 0.00000000 0.18351991 -0.09296272 b(3) = 0.00000000 0.00000000 0.18592544 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.50000000 0.50000000 0.00000000 2.72450000 2.72450000 0.00000000 Cu -0.25000000 0.25000000 0.50000000 0.00000000 2.72450000 2.68925000 Cu 0.25000000 -0.25000000 0.50000000 2.72450000 0.00000000 2.68925000 S -0.11510000 -0.11510000 -0.25960000 -1.33446010 -1.33446010 -1.39625860 S 0.37470000 0.37470000 -0.25960000 1.33446010 1.33446010 -1.39625860 S -0.37470000 0.11510000 0.25960000 -1.33446010 1.33446010 1.39625860 S 0.11510000 -0.37470000 0.25960000 1.33446010 -1.33446010 1.39625860