P LATTICE,NONEQUIV.ATOMS 4 85 P4/n MODE OF CALC=RELA unit=bohr 12.660220 12.660220 7.580825 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.19236000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.80764000 Ag NPT= 781 R0=.000010000 RMT= 1.97 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=0.25000000 Y=0.25000000 Z=0.69340000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.30660000 F NPT= 781 R0=.000100000 RMT= 1.44 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.25000000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18640000 Y=0.59140000 Z=0.19840000 MULT= 8 ISPLIT= 8 -4: X=0.81360000 Y=0.40860000 Z=0.80160000 -4: X=0.90860000 Y=0.18640000 Z=0.19840000 -4: X=0.09140000 Y=0.81360000 Z=0.80160000 -4: X=0.31360000 Y=0.90860000 Z=0.19840000 -4: X=0.68640000 Y=0.09140000 Z=0.80160000 -4: X=0.59140000 Y=0.31360000 Z=0.19840000 -4: X=0.40860000 Y=0.68640000 Z=0.80160000 F NPT= 781 R0=.000100000 RMT= 1.44 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000