P LATTICE,NONEQUIV.ATOMS 3 33 Pna21 MODE OF CALC=RELA unit=bohr 21.763976 10.404832 6.761440 90.000000 90.000000 90.000000 ATOM -1: X=0.32600000 Y=0.43900000 Z=0.25700000 MULT= 4 ISPLIT= 8 -1: X=0.67400000 Y=0.56100000 Z=0.75700000 -1: X=0.17400000 Y=0.93900000 Z=0.75700000 -1: X=0.82600000 Y=0.06100000 Z=0.25700000 Ag NPT= 781 R0=.000010000 RMT= 2.25 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.48700000 Y=0.14800000 Z=0.24600000 MULT= 4 ISPLIT= 8 -2: X=0.51300000 Y=0.85200000 Z=0.74600000 -2: X=0.01300000 Y=0.64800000 Z=0.74600000 -2: X=0.98700000 Y=0.35200000 Z=0.24600000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16500000 Y=0.17900000 Z=0.24000000 MULT= 4 ISPLIT= 8 -3: X=0.83500000 Y=0.82100000 Z=0.74000000 -3: X=0.33500000 Y=0.67900000 Z=0.74000000 -3: X=0.66500000 Y=0.32100000 Z=0.24000000 S NPT= 781 R0=.000100000 RMT= 1.84 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000