P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.595316 15.021055 10.391415 90.000000 90.000000 90.000000 ATOM -1: X=0.04349000 Y=0.25000000 Z=0.48919000 MULT= 4 ISPLIT= 8 -1: X=0.95651000 Y=0.75000000 Z=0.51081000 -1: X=0.54349000 Y=0.25000000 Z=0.01081000 -1: X=0.45651000 Y=0.75000000 Z=0.98919000 Cd NPT= 781 R0=.000010000 RMT= 2.28 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.08 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44969000 Y=0.25000000 Z=0.61156000 MULT= 4 ISPLIT= 8 -3: X=0.55031000 Y=0.75000000 Z=0.38844000 -3: X=0.94969000 Y=0.25000000 Z=0.88844000 -3: X=0.05031000 Y=0.75000000 Z=0.11156000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.30178000 Y=0.05998000 Z=0.19514000 MULT= 8 ISPLIT= 8 -4: X=0.69822000 Y=0.94002000 Z=0.80486000 -4: X=0.80178000 Y=0.05998000 Z=0.30486000 -4: X=0.19822000 Y=0.94002000 Z=0.69514000 -4: X=0.19822000 Y=0.55998000 Z=0.69514000 -4: X=0.80178000 Y=0.44002000 Z=0.30486000 -4: X=0.69822000 Y=0.55998000 Z=0.80486000 -4: X=0.30178000 Y=0.44002000 Z=0.19514000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000