P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.201627 8.197632 14.280660 90.000000 90.000000 90.000000 ATOM -1: X=0.00200000 Y=0.25000000 Z=0.70000000 MULT= 4 ISPLIT= 8 -1: X=0.99800000 Y=0.75000000 Z=0.30000000 -1: X=0.50200000 Y=0.25000000 Z=0.80000000 -1: X=0.49800000 Y=0.75000000 Z=0.20000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16100000 Y=0.25000000 Z=0.07100000 MULT= 4 ISPLIT= 8 -2: X=0.83900000 Y=0.75000000 Z=0.92900000 -2: X=0.66100000 Y=0.25000000 Z=0.42900000 -2: X=0.33900000 Y=0.75000000 Z=0.57100000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28700000 Y=0.25000000 Z=0.40100000 MULT= 4 ISPLIT= 8 -3: X=0.71300000 Y=0.75000000 Z=0.59900000 -3: X=0.78700000 Y=0.25000000 Z=0.09900000 -3: X=0.21300000 Y=0.75000000 Z=0.90100000 Ge NPT= 781 R0=.000050000 RMT= 2.27 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000