52 CuS & P6_3/mmc (#194, D^4_{6h}) & hP12 & B18 S -1.87850000 1.08455248 4.04775000 S -1.87850000 -1.08455248 12.14325000 Cu -1.87850000 1.08455248 12.14325000 Cu -1.87850000 -1.08455248 4.04775000 S -3.75700000 0.00000000 1.11717900 S -3.75700000 0.00000000 9.21267900 S -3.75700000 0.00000000 6.97832100 Cu -1.87850000 1.08455248 1.93806270 Cu -1.87850000 -1.08455248 10.03356270 Cu -1.87850000 1.08455248 6.15743730 S -3.75700000 0.00000000 15.07382100 Cu -1.87850000 -1.08455248 14.25293730 S 0.00000000 2.16910496 12.14325000 Cu 0.00000000 2.16910496 4.04775000 S -1.87850000 3.25365744 1.11717900 S -1.87850000 3.25365744 9.21267900 S -1.87850000 3.25365744 6.97832100 Cu 0.00000000 2.16910496 10.03356270 S -1.87850000 3.25365744 15.07382100 Cu 0.00000000 2.16910496 14.25293730 S 0.00000000 -2.16910496 4.04775000 Cu 0.00000000 -2.16910496 12.14325000 S -1.87850000 -3.25365744 1.11717900 S -1.87850000 -3.25365744 9.21267900 S -1.87850000 -3.25365744 6.97832100 Cu 0.00000000 -2.16910496 1.93806270 Cu 0.00000000 -2.16910496 6.15743730 S -1.87850000 -3.25365744 15.07382100 S 1.87850000 1.08455248 4.04775000 S 1.87850000 -1.08455248 12.14325000 Cu 1.87850000 1.08455248 12.14325000 Cu 1.87850000 -1.08455248 4.04775000 S 0.00000000 0.00000000 1.11717900 S 0.00000000 0.00000000 9.21267900 S 0.00000000 0.00000000 6.97832100 Cu 1.87850000 1.08455248 1.93806270 Cu 1.87850000 -1.08455248 10.03356270 Cu 1.87850000 1.08455248 6.15743730 S 0.00000000 0.00000000 15.07382100 Cu 1.87850000 -1.08455248 14.25293730 S 1.87850000 3.25365744 1.11717900 S 1.87850000 3.25365744 9.21267900 S 1.87850000 3.25365744 6.97832100 S 1.87850000 3.25365744 15.07382100 S 1.87850000 -3.25365744 1.11717900 S 1.87850000 -3.25365744 9.21267900 S 1.87850000 -3.25365744 6.97832100 S 1.87850000 -3.25365744 15.07382100 S 3.75700000 0.00000000 1.11717900 S 3.75700000 0.00000000 9.21267900 S 3.75700000 0.00000000 6.97832100 S 3.75700000 0.00000000 15.07382100 **************************************** Primitive vectors a(1) = 1.87850000 -3.25365744 0.00000000 a(2) = 1.87850000 3.25365744 0.00000000 a(3) = 0.00000000 0.00000000 16.19100000 Volume = 197.91863844 Reciprocal vectors b(1) = 0.26616982 -0.15367322 0.00000000 b(2) = 0.26616982 0.15367322 0.00000000 b(3) = 0.00000000 0.00000000 0.06176271 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates S 0.33333333 0.66666667 0.25000000 1.87850000 1.08455248 4.04775000 S 0.66666667 0.33333333 0.75000000 1.87850000 -1.08455248 12.14325000 Cu 0.33333333 0.66666667 0.75000000 1.87850000 1.08455248 12.14325000 Cu 0.66666667 0.33333333 0.25000000 1.87850000 -1.08455248 4.04775000 S 0.00000000 0.00000000 0.06900000 0.00000000 0.00000000 1.11717900 S 0.00000000 0.00000000 -0.06900000 0.00000000 0.00000000 -1.11717900 S 0.00000000 0.00000000 0.56900000 0.00000000 0.00000000 9.21267900 S 0.00000000 0.00000000 0.43100000 0.00000000 0.00000000 6.97832100 Cu 0.33333333 0.66666667 0.11970000 1.87850000 1.08455248 1.93806270 Cu 0.66666667 0.33333333 -0.11970000 1.87850000 -1.08455248 -1.93806270 Cu 0.66666667 0.33333333 0.61970000 1.87850000 -1.08455248 10.03356270 Cu 0.33333333 0.66666667 0.38030000 1.87850000 1.08455248 6.15743730