P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.451594 7.963873 14.010430 90.000000 90.000000 90.000000 ATOM -1: X=0.00082000 Y=0.25000000 Z=0.70472000 MULT= 4 ISPLIT= 8 -1: X=0.99918000 Y=0.75000000 Z=0.29528000 -1: X=0.50082000 Y=0.25000000 Z=0.79528000 -1: X=0.49918000 Y=0.75000000 Z=0.20472000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.29511000 Y=0.25000000 Z=0.41731000 MULT= 4 ISPLIT= 8 -2: X=0.70489000 Y=0.75000000 Z=0.58269000 -2: X=0.79511000 Y=0.25000000 Z=0.08269000 -2: X=0.20489000 Y=0.75000000 Z=0.91731000 Pt NPT= 781 R0=.000005000 RMT= 2.44 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=0.19770000 Y=0.25000000 Z=0.09246000 MULT= 4 ISPLIT= 8 -3: X=0.80230000 Y=0.75000000 Z=0.90754000 -3: X=0.69770000 Y=0.25000000 Z=0.40754000 -3: X=0.30230000 Y=0.75000000 Z=0.59246000 Ge NPT= 781 R0=.000050000 RMT= 2.21 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000