P LATTICE,NONEQUIV.ATOMS 3 114 P-421c MODE OF CALC=RELA unit=bohr 15.429614 15.429614 13.734530 90.000000 90.000000 90.000000 ATOM -1: X=0.09300000 Y=0.30300000 Z=0.47200000 MULT= 8 ISPLIT= 8 -1: X=0.30300000 Y=0.90700000 Z=0.52800000 -1: X=0.59300000 Y=0.19700000 Z=0.02800000 -1: X=0.90700000 Y=0.69700000 Z=0.47200000 -1: X=0.19700000 Y=0.40700000 Z=0.97200000 -1: X=0.69700000 Y=0.09300000 Z=0.52800000 -1: X=0.40700000 Y=0.80300000 Z=0.02800000 -1: X=0.80300000 Y=0.59300000 Z=0.97200000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.43 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24040000 Y=0.09410000 Z=0.19070000 MULT= 8 ISPLIT= 8 -3: X=0.09410000 Y=0.75960000 Z=0.80930000 -3: X=0.74040000 Y=0.40590000 Z=0.30930000 -3: X=0.75960000 Y=0.90590000 Z=0.19070000 -3: X=0.40590000 Y=0.25960000 Z=0.69070000 -3: X=0.90590000 Y=0.24040000 Z=0.80930000 -3: X=0.25960000 Y=0.59410000 Z=0.30930000 -3: X=0.59410000 Y=0.74040000 Z=0.69070000 Se NPT= 781 R0=.000050000 RMT= 2.31 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000