84 MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook Mo -4.74000000 0.91221343 3.07250000 Mo -4.74000000 -0.91221343 9.21750000 S -4.74000000 0.91221343 7.61980000 Mo -4.74000000 0.91221343 15.36250000 S -4.74000000 -0.91221343 13.76480000 S -4.74000000 -0.91221343 4.67020000 S -4.74000000 0.91221343 10.81520000 Mo -3.16000000 3.64885370 3.07250000 Mo -3.16000000 1.82442685 9.21750000 S -3.16000000 3.64885370 7.61980000 Mo -3.16000000 3.64885370 15.36250000 S -3.16000000 1.82442685 13.76480000 S -3.16000000 1.82442685 4.67020000 S -3.16000000 3.64885370 10.81520000 Mo -1.58000000 4.56106713 9.21750000 S -1.58000000 4.56106713 13.76480000 S -1.58000000 4.56106713 4.67020000 Mo -3.16000000 -1.82442685 3.07250000 Mo -3.16000000 -3.64885370 9.21750000 S -3.16000000 -1.82442685 7.61980000 Mo -3.16000000 -1.82442685 15.36250000 S -3.16000000 -3.64885370 13.76480000 S -3.16000000 -3.64885370 4.67020000 S -3.16000000 -1.82442685 10.81520000 Mo -1.58000000 0.91221343 3.07250000 Mo -1.58000000 -0.91221343 9.21750000 S -1.58000000 0.91221343 7.61980000 Mo -1.58000000 0.91221343 15.36250000 S -1.58000000 -0.91221343 13.76480000 S -1.58000000 -0.91221343 4.67020000 S -1.58000000 0.91221343 10.81520000 Mo 0.00000000 3.64885370 3.07250000 Mo 0.00000000 1.82442685 9.21750000 S 0.00000000 3.64885370 7.61980000 Mo 0.00000000 3.64885370 15.36250000 S 0.00000000 1.82442685 13.76480000 S 0.00000000 1.82442685 4.67020000 S 0.00000000 3.64885370 10.81520000 Mo 1.58000000 4.56106713 9.21750000 S 1.58000000 4.56106713 13.76480000 S 1.58000000 4.56106713 4.67020000 Mo -1.58000000 -4.56106713 3.07250000 S -1.58000000 -4.56106713 7.61980000 Mo -1.58000000 -4.56106713 15.36250000 S -1.58000000 -4.56106713 10.81520000 Mo 0.00000000 -1.82442685 3.07250000 Mo 0.00000000 -3.64885370 9.21750000 S 0.00000000 -1.82442685 7.61980000 Mo 0.00000000 -1.82442685 15.36250000 S 0.00000000 -3.64885370 13.76480000 S 0.00000000 -3.64885370 4.67020000 S 0.00000000 -1.82442685 10.81520000 Mo 1.58000000 0.91221343 3.07250000 Mo 1.58000000 -0.91221343 9.21750000 S 1.58000000 0.91221343 7.61980000 Mo 1.58000000 0.91221343 15.36250000 S 1.58000000 -0.91221343 13.76480000 S 1.58000000 -0.91221343 4.67020000 S 1.58000000 0.91221343 10.81520000 Mo 3.16000000 3.64885370 3.07250000 Mo 3.16000000 1.82442685 9.21750000 S 3.16000000 3.64885370 7.61980000 Mo 3.16000000 3.64885370 15.36250000 S 3.16000000 1.82442685 13.76480000 S 3.16000000 1.82442685 4.67020000 S 3.16000000 3.64885370 10.81520000 Mo 1.58000000 -4.56106713 3.07250000 S 1.58000000 -4.56106713 7.61980000 Mo 1.58000000 -4.56106713 15.36250000 S 1.58000000 -4.56106713 10.81520000 Mo 3.16000000 -1.82442685 3.07250000 Mo 3.16000000 -3.64885370 9.21750000 S 3.16000000 -1.82442685 7.61980000 Mo 3.16000000 -1.82442685 15.36250000 S 3.16000000 -3.64885370 13.76480000 S 3.16000000 -3.64885370 4.67020000 S 3.16000000 -1.82442685 10.81520000 Mo 4.74000000 0.91221343 3.07250000 Mo 4.74000000 -0.91221343 9.21750000 S 4.74000000 0.91221343 7.61980000 Mo 4.74000000 0.91221343 15.36250000 S 4.74000000 -0.91221343 13.76480000 S 4.74000000 -0.91221343 4.67020000 S 4.74000000 0.91221343 10.81520000 **************************************** Primitive vectors a(1) = 1.58000000 -2.73664028 0.00000000 a(2) = 1.58000000 2.73664028 0.00000000 a(3) = 0.00000000 0.00000000 12.29000000 Volume = 106.28125641 Reciprocal vectors b(1) = 0.31645570 -0.18270578 0.00000000 b(2) = 0.31645570 0.18270578 0.00000000 b(3) = 0.00000000 0.00000000 0.08136697 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Mo 0.33333333 0.66666667 0.25000000 1.58000000 0.91221343 3.07250000 Mo 0.66666667 0.33333333 0.75000000 1.58000000 -0.91221343 9.21750000 S 0.33333333 0.66666667 0.62000000 1.58000000 0.91221343 7.61980000 S 0.66666667 0.33333333 0.12000000 1.58000000 -0.91221343 1.47480000 S 0.66666667 0.33333333 -0.62000000 1.58000000 -0.91221343 -7.61980000 S 0.33333333 0.66666667 -0.12000000 1.58000000 0.91221343 -1.47480000