P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.726026 8.549877 14.855137 90.000000 90.000000 90.000000 ATOM -1: X=0.02500000 Y=0.25000000 Z=0.68200000 MULT= 4 ISPLIT=15 -1: X=0.97500000 Y=0.75000000 Z=0.31800000 -1: X=0.52500000 Y=0.25000000 Z=0.81800000 -1: X=0.47500000 Y=0.75000000 Z=0.18200000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28200000 Y=0.25000000 Z=0.38700000 MULT= 4 ISPLIT=15 -2: X=0.71800000 Y=0.75000000 Z=0.61300000 -2: X=0.78200000 Y=0.25000000 Z=0.11300000 -2: X=0.21800000 Y=0.75000000 Z=0.88700000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17800000 Y=0.25000000 Z=0.06600000 MULT= 4 ISPLIT=15 -3: X=0.82200000 Y=0.75000000 Z=0.93400000 -3: X=0.67800000 Y=0.25000000 Z=0.43400000 -3: X=0.32200000 Y=0.75000000 Z=0.56600000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000