P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 15.250090 7.426624 20.352350 90.000000 90.000000 90.000000 ATOM -1: X=0.13500000 Y=0.25000000 Z=0.36500000 MULT= 4 ISPLIT= 8 -1: X=0.86500000 Y=0.75000000 Z=0.63500000 -1: X=0.63500000 Y=0.25000000 Z=0.13500000 -1: X=0.36500000 Y=0.75000000 Z=0.86500000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.22700000 Y=0.25000000 Z=0.06300000 MULT= 4 ISPLIT= 8 -2: X=0.77300000 Y=0.75000000 Z=0.93700000 -2: X=0.72700000 Y=0.25000000 Z=0.43700000 -2: X=0.27300000 Y=0.75000000 Z=0.56300000 Ge NPT= 781 R0=.000050000 RMT= 2.34 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 -3: X=0.16000000 Y=0.25000000 Z=0.67700000 MULT= 4 ISPLIT= 8 -3: X=0.84000000 Y=0.75000000 Z=0.32300000 -3: X=0.66000000 Y=0.25000000 Z=0.82300000 -3: X=0.34000000 Y=0.75000000 Z=0.17700000 Ge NPT= 781 R0=.000050000 RMT= 2.34 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 -4: X=0.49500000 Y=0.25000000 Z=0.61700000 MULT= 4 ISPLIT= 8 -4: X=0.50500000 Y=0.75000000 Z=0.38300000 -4: X=0.99500000 Y=0.25000000 Z=0.88300000 -4: X=0.00500000 Y=0.75000000 Z=0.11700000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000