P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 15.410717 25.560436 11.271838 90.000000 90.000000 90.000000 ATOM -1: X=0.32065000 Y=0.07938000 Z=0.18540000 MULT= 8 ISPLIT= 8 -1: X=0.67935000 Y=0.92062000 Z=0.81460000 -1: X=0.82065000 Y=0.07938000 Z=0.31460000 -1: X=0.17935000 Y=0.92062000 Z=0.68540000 -1: X=0.17935000 Y=0.57938000 Z=0.68540000 -1: X=0.82065000 Y=0.42062000 Z=0.31460000 -1: X=0.67935000 Y=0.57938000 Z=0.81460000 -1: X=0.32065000 Y=0.42062000 Z=0.18540000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.10970000 Y=0.25000000 Z=0.74200000 MULT= 4 ISPLIT= 8 -2: X=0.89030000 Y=0.75000000 Z=0.25800000 -2: X=0.60970000 Y=0.25000000 Z=0.75800000 -2: X=0.39030000 Y=0.75000000 Z=0.24200000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.07560000 Y=0.25000000 Z=0.34600000 MULT= 4 ISPLIT= 8 -3: X=0.92440000 Y=0.75000000 Z=0.65400000 -3: X=0.57560000 Y=0.25000000 Z=0.15400000 -3: X=0.42440000 Y=0.75000000 Z=0.84600000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05530000 Y=0.61020000 Z=0.16760000 MULT= 8 ISPLIT= 8 -4: X=0.94470000 Y=0.38980000 Z=0.83240000 -4: X=0.55530000 Y=0.61020000 Z=0.33240000 -4: X=0.44470000 Y=0.38980000 Z=0.66760000 -4: X=0.44470000 Y=0.11020000 Z=0.66760000 -4: X=0.55530000 Y=0.88980000 Z=0.33240000 -4: X=0.94470000 Y=0.11020000 Z=0.83240000 -4: X=0.05530000 Y=0.88980000 Z=0.16760000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000