P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 23.814329 21.733740 14.539553 90.000000 90.000000 90.000000 ATOM -1: X=0.06300000 Y=0.25000000 Z=0.00740000 MULT= 4 ISPLIT= 8 -1: X=0.93700000 Y=0.75000000 Z=0.99260000 -1: X=0.56300000 Y=0.25000000 Z=0.49260000 -1: X=0.43700000 Y=0.75000000 Z=0.50740000 Ge NPT= 781 R0=.000050000 RMT= 2.33 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=0.43200000 Y=0.07710000 Z=0.41660000 MULT= 8 ISPLIT= 8 -2: X=0.56800000 Y=0.92290000 Z=0.58340000 -2: X=0.93200000 Y=0.07710000 Z=0.08340000 -2: X=0.06800000 Y=0.92290000 Z=0.91660000 -2: X=0.06800000 Y=0.57710000 Z=0.91660000 -2: X=0.93200000 Y=0.42290000 Z=0.08340000 -2: X=0.56800000 Y=0.57710000 Z=0.58340000 -2: X=0.43200000 Y=0.42290000 Z=0.41660000 Te NPT= 781 R0=.000010000 RMT= 2.45 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11640000 Y=0.25000000 Z=0.68780000 MULT= 4 ISPLIT= 8 -3: X=0.88360000 Y=0.75000000 Z=0.31220000 -3: X=0.61640000 Y=0.25000000 Z=0.81220000 -3: X=0.38360000 Y=0.75000000 Z=0.18780000 Te NPT= 781 R0=.000010000 RMT= 2.45 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21100000 Y=0.25000000 Z=0.23440000 MULT= 4 ISPLIT= 8 -4: X=0.78900000 Y=0.75000000 Z=0.76560000 -4: X=0.71100000 Y=0.25000000 Z=0.26560000 -4: X=0.28900000 Y=0.75000000 Z=0.73440000 Te NPT= 781 R0=.000010000 RMT= 2.45 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.14530000 Y=0.55540000 Z=0.40370000 MULT= 8 ISPLIT= 8 -5: X=0.85470000 Y=0.44460000 Z=0.59630000 -5: X=0.64530000 Y=0.55540000 Z=0.09630000 -5: X=0.35470000 Y=0.44460000 Z=0.90370000 -5: X=0.35470000 Y=0.05540000 Z=0.90370000 -5: X=0.64530000 Y=0.94460000 Z=0.09630000 -5: X=0.85470000 Y=0.05540000 Z=0.59630000 -5: X=0.14530000 Y=0.94460000 Z=0.40370000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000