P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.457075 8.486760 15.507093 90.000000 90.000000 90.000000 ATOM -1: X=0.24300000 Y=0.25000000 Z=0.39700000 MULT= 4 ISPLIT= 8 -1: X=0.75700000 Y=0.75000000 Z=0.60300000 -1: X=0.74300000 Y=0.25000000 Z=0.10300000 -1: X=0.25700000 Y=0.75000000 Z=0.89700000 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 -2: X=0.14800000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT= 8 -2: X=0.85200000 Y=0.75000000 Z=0.92600000 -2: X=0.64800000 Y=0.25000000 Z=0.42600000 -2: X=0.35200000 Y=0.75000000 Z=0.57400000 Sc NPT= 781 R0=.000050000 RMT= 2.39 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 -3: X=0.01700000 Y=0.25000000 Z=0.67500000 MULT= 4 ISPLIT= 8 -3: X=0.98300000 Y=0.75000000 Z=0.32500000 -3: X=0.51700000 Y=0.25000000 Z=0.82500000 -3: X=0.48300000 Y=0.75000000 Z=0.17500000 Sc NPT= 781 R0=.000050000 RMT= 2.39 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000