P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.542782 14.673723 10.221529 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 1.97 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.05350000 Y=0.25000000 Z=0.48660000 MULT= 4 ISPLIT= 8 -2: X=0.94650000 Y=0.75000000 Z=0.51340000 -2: X=0.55350000 Y=0.25000000 Z=0.01340000 -2: X=0.44650000 Y=0.75000000 Z=0.98660000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.46400000 Y=0.25000000 Z=0.60010000 MULT= 4 ISPLIT= 8 -3: X=0.53600000 Y=0.75000000 Z=0.39990000 -3: X=0.96400000 Y=0.25000000 Z=0.89990000 -3: X=0.03600000 Y=0.75000000 Z=0.10010000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.30230000 Y=0.05180000 Z=0.20120000 MULT= 8 ISPLIT= 8 -4: X=0.69770000 Y=0.94820000 Z=0.79880000 -4: X=0.80230000 Y=0.05180000 Z=0.29880000 -4: X=0.19770000 Y=0.94820000 Z=0.70120000 -4: X=0.19770000 Y=0.55180000 Z=0.70120000 -4: X=0.80230000 Y=0.44820000 Z=0.29880000 -4: X=0.69770000 Y=0.55180000 Z=0.79880000 -4: X=0.30230000 Y=0.44820000 Z=0.20120000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000