P LATTICE,NONEQUIV.ATOMS 6 136 P42/mnm MODE OF CALC=RELA unit=bohr 26.613013 26.613013 8.333692 90.000000 90.000000 90.000000 ATOM -1: X=0.38520000 Y=0.38520000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.61480000 Y=0.61480000 Z=0.00000000 -1: X=0.11480000 Y=0.88520000 Z=0.50000000 -1: X=0.88520000 Y=0.11480000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.11600000 Y=0.67080000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.88400000 Y=0.32920000 Z=0.00000000 -2: X=0.82920000 Y=0.61600000 Z=0.50000000 -2: X=0.17080000 Y=0.38400000 Z=0.50000000 -2: X=0.38400000 Y=0.17080000 Z=0.50000000 -2: X=0.61600000 Y=0.82920000 Z=0.50000000 -2: X=0.32920000 Y=0.88400000 Z=0.00000000 -2: X=0.67080000 Y=0.11600000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09860000 Y=0.09860000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.90140000 Y=0.90140000 Z=0.00000000 -3: X=0.40140000 Y=0.59860000 Z=0.50000000 -3: X=0.59860000 Y=0.40140000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.10950000 Y=0.48360000 Z=0.00000000 MULT= 8 ISPLIT= 8 -4: X=0.89050000 Y=0.51640000 Z=0.00000000 -4: X=0.01640000 Y=0.60950000 Z=0.50000000 -4: X=0.98360000 Y=0.39050000 Z=0.50000000 -4: X=0.39050000 Y=0.98360000 Z=0.50000000 -4: X=0.60950000 Y=0.01640000 Z=0.50000000 -4: X=0.51640000 Y=0.89050000 Z=0.00000000 -4: X=0.48360000 Y=0.10950000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.49 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 -5: X=0.08100000 Y=0.28130000 Z=0.00000000 MULT= 8 ISPLIT= 8 -5: X=0.91900000 Y=0.71870000 Z=0.00000000 -5: X=0.21870000 Y=0.58100000 Z=0.50000000 -5: X=0.78130000 Y=0.41900000 Z=0.50000000 -5: X=0.41900000 Y=0.78130000 Z=0.50000000 -5: X=0.58100000 Y=0.21870000 Z=0.50000000 -5: X=0.71870000 Y=0.91900000 Z=0.00000000 -5: X=0.28130000 Y=0.08100000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.49 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 -6: X=0.32570000 Y=0.67430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.67430000 Y=0.32570000 Z=0.00000000 -6: X=0.82570000 Y=0.82570000 Z=0.50000000 -6: X=0.17430000 Y=0.17430000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.49 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000