P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.431288 14.775769 10.406722 90.000000 90.000000 90.000000 ATOM -1: X=0.04000000 Y=0.25000000 Z=0.49000000 MULT= 4 ISPLIT= 8 -1: X=0.96000000 Y=0.75000000 Z=0.51000000 -1: X=0.54000000 Y=0.25000000 Z=0.01000000 -1: X=0.46000000 Y=0.75000000 Z=0.99000000 Na NPT= 781 R0=.000100000 RMT= 2.19 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.91 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27000000 Y=0.04000000 Z=0.22000000 MULT= 8 ISPLIT= 8 -3: X=0.73000000 Y=0.96000000 Z=0.78000000 -3: X=0.77000000 Y=0.04000000 Z=0.28000000 -3: X=0.23000000 Y=0.96000000 Z=0.72000000 -3: X=0.23000000 Y=0.54000000 Z=0.72000000 -3: X=0.77000000 Y=0.46000000 Z=0.28000000 -3: X=0.73000000 Y=0.54000000 Z=0.78000000 -3: X=0.27000000 Y=0.46000000 Z=0.22000000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.47000000 Y=0.25000000 Z=0.55000000 MULT= 4 ISPLIT= 8 -4: X=0.53000000 Y=0.75000000 Z=0.45000000 -4: X=0.97000000 Y=0.25000000 Z=0.95000000 -4: X=0.03000000 Y=0.75000000 Z=0.05000000 F NPT= 781 R0=.000100000 RMT= 1.81 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000