P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.452291 9.231312 16.089128 90.000000 90.000000 90.000000 ATOM -1: X=0.00480000 Y=0.25000000 Z=0.67240000 MULT= 4 ISPLIT= 8 -1: X=0.99520000 Y=0.75000000 Z=0.32760000 -1: X=0.50480000 Y=0.25000000 Z=0.82760000 -1: X=0.49520000 Y=0.75000000 Z=0.17240000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15730000 Y=0.25000000 Z=0.08640000 MULT= 4 ISPLIT= 8 -2: X=0.84270000 Y=0.75000000 Z=0.91360000 -2: X=0.65730000 Y=0.25000000 Z=0.41360000 -2: X=0.34270000 Y=0.75000000 Z=0.58640000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.30370000 Y=0.25000000 Z=0.40130000 MULT= 4 ISPLIT= 8 -3: X=0.69630000 Y=0.75000000 Z=0.59870000 -3: X=0.80370000 Y=0.25000000 Z=0.09870000 -3: X=0.19630000 Y=0.75000000 Z=0.90130000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000