H LATTICE,NONEQUIV.ATOMS 4 149 P312 MODE OF CALC=RELA unit=bohr 9.572786 9.572786 10.211891 90.000000 90.000000120.000000 ATOM -1: X=0.66666667 Y=0.33333333 Z=0.50000000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.39 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.85 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04167000 Y=0.32833000 Z=0.18890000 MULT= 6 ISPLIT= 8 -4: X=0.67167000 Y=0.71334000 Z=0.18890000 -4: X=0.67167000 Y=0.95833000 Z=0.81110000 -4: X=0.28666000 Y=0.95833000 Z=0.18890000 -4: X=0.04167000 Y=0.71334000 Z=0.81110000 -4: X=0.28666000 Y=0.32833000 Z=0.81110000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000