P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 16.237283 9.888937 8.630757 90.000000 90.000000 90.000000 ATOM -1: X=0.39041000 Y=0.25000000 Z=0.26370000 MULT= 4 ISPLIT= 8 -1: X=0.60959000 Y=0.75000000 Z=0.73630000 -1: X=0.89041000 Y=0.25000000 Z=0.23630000 -1: X=0.10959000 Y=0.75000000 Z=0.76370000 Ge NPT= 781 R0=.000050000 RMT= 1.70 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.23550000 Y=0.25000000 Z=0.51940000 MULT= 4 ISPLIT= 8 -2: X=0.76450000 Y=0.75000000 Z=0.48060000 -2: X=0.73550000 Y=0.25000000 Z=0.98060000 -2: X=0.26450000 Y=0.75000000 Z=0.01940000 F NPT= 781 R0=.000100000 RMT= 1.62 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.62 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000