P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.821457 8.643607 14.985528 90.000000 90.000000 90.000000 ATOM -1: X=0.00400000 Y=0.25000000 Z=0.68800000 MULT= 4 ISPLIT= 8 -1: X=0.99600000 Y=0.75000000 Z=0.31200000 -1: X=0.50400000 Y=0.25000000 Z=0.81200000 -1: X=0.49600000 Y=0.75000000 Z=0.18800000 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=0.30900000 Y=0.25000000 Z=0.40500000 MULT= 4 ISPLIT= 8 -2: X=0.69100000 Y=0.75000000 Z=0.59500000 -2: X=0.80900000 Y=0.25000000 Z=0.09500000 -2: X=0.19100000 Y=0.75000000 Z=0.90500000 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=0.17400000 Y=0.25000000 Z=0.08300000 MULT= 4 ISPLIT= 8 -3: X=0.82600000 Y=0.75000000 Z=0.91700000 -3: X=0.67400000 Y=0.25000000 Z=0.41700000 -3: X=0.32600000 Y=0.75000000 Z=0.58300000 Sn NPT= 781 R0=.000010000 RMT= 2.45 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000