P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.246851 14.399713 10.028588 90.000000 90.000000 90.000000 ATOM -1: X=0.03970000 Y=0.25000000 Z=0.49240000 MULT= 4 ISPLIT= 8 -1: X=0.96030000 Y=0.75000000 Z=0.50760000 -1: X=0.53970000 Y=0.25000000 Z=0.00760000 -1: X=0.46030000 Y=0.75000000 Z=0.99240000 Cd NPT= 781 R0=.000010000 RMT= 2.27 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 Ti NPT= 781 R0=.000050000 RMT= 1.94 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47270000 Y=0.25000000 Z=0.58980000 MULT= 4 ISPLIT= 8 -3: X=0.52730000 Y=0.75000000 Z=0.41020000 -3: X=0.97270000 Y=0.25000000 Z=0.91020000 -3: X=0.02730000 Y=0.75000000 Z=0.08980000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.29720000 Y=0.04815000 Z=0.20010000 MULT= 8 ISPLIT= 8 -4: X=0.70280000 Y=0.95185000 Z=0.79990000 -4: X=0.79720000 Y=0.04815000 Z=0.29990000 -4: X=0.20280000 Y=0.95185000 Z=0.70010000 -4: X=0.20280000 Y=0.54815000 Z=0.70010000 -4: X=0.79720000 Y=0.45185000 Z=0.29990000 -4: X=0.70280000 Y=0.54815000 Z=0.79990000 -4: X=0.29720000 Y=0.45185000 Z=0.20010000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000