P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 25.970884 11.774128 20.931174 90.000000 90.000000 90.000000 ATOM -1: X=0.18370000 Y=0.25000000 Z=0.01680000 MULT= 4 ISPLIT= 8 -1: X=0.81630000 Y=0.75000000 Z=0.98320000 -1: X=0.68370000 Y=0.25000000 Z=0.48320000 -1: X=0.31630000 Y=0.75000000 Z=0.51680000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00280000 Y=0.00770000 Z=0.33660000 MULT= 8 ISPLIT= 8 -2: X=0.99720000 Y=0.99230000 Z=0.66340000 -2: X=0.50280000 Y=0.00770000 Z=0.16340000 -2: X=0.49720000 Y=0.99230000 Z=0.83660000 -2: X=0.49720000 Y=0.50770000 Z=0.83660000 -2: X=0.50280000 Y=0.49230000 Z=0.16340000 -2: X=0.99720000 Y=0.50770000 Z=0.66340000 -2: X=0.00280000 Y=0.49230000 Z=0.33660000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.12350000 Y=0.25000000 Z=0.50030000 MULT= 4 ISPLIT= 8 -3: X=0.87650000 Y=0.75000000 Z=0.49970000 -3: X=0.62350000 Y=0.25000000 Z=0.99970000 -3: X=0.37650000 Y=0.75000000 Z=0.00030000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.37940000 Y=0.25000000 Z=0.30270000 MULT= 4 ISPLIT= 8 -4: X=0.62060000 Y=0.75000000 Z=0.69730000 -4: X=0.87940000 Y=0.25000000 Z=0.19730000 -4: X=0.12060000 Y=0.75000000 Z=0.80270000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.36020000 Y=0.25000000 Z=0.71250000 MULT= 4 ISPLIT= 8 -5: X=0.63980000 Y=0.75000000 Z=0.28750000 -5: X=0.86020000 Y=0.25000000 Z=0.78750000 -5: X=0.13980000 Y=0.75000000 Z=0.21250000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000