H LATTICE,NONEQUIV.ATOMS 2 144 P31 MODE OF CALC=RELA unit=bohr 7.643942 7.643942 17.653822 90.000000 90.000000120.000000 ATOM -1: X=0.35000000 Y=0.20000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.80000000 Y=0.15000000 Z=0.33333333 -1: X=0.85000000 Y=0.65000000 Z=0.66666667 Zn NPT= 781 R0=.000050000 RMT= 2.09 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.51000000 Z=0.13667000 MULT= 3 ISPLIT= 8 -2: X=0.49000000 Y=0.49000000 Z=0.47000333 -2: X=0.51000000 Y=0.00000000 Z=0.80333667 Te NPT= 781 R0=.000010000 RMT= 2.09 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000