P LATTICE,NONEQUIV.ATOMS 4 132 P42/mcm MODE OF CALC=RELA unit=bohr 11.384088 11.384088 25.636025 90.000000 90.000000 90.000000 ATOM -1: X=0.27141000 Y=0.27141000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.72859000 Y=0.72859000 Z=0.00000000 -1: X=0.72859000 Y=0.27141000 Z=0.50000000 -1: X=0.27141000 Y=0.72859000 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.32 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 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 -4: X=0.21484000 Y=0.21484000 Z=0.35190000 MULT= 8 ISPLIT= 8 -4: X=0.78516000 Y=0.78516000 Z=0.64810000 -4: X=0.78516000 Y=0.21484000 Z=0.85190000 -4: X=0.21484000 Y=0.78516000 Z=0.14810000 -4: X=0.78516000 Y=0.78516000 Z=0.35190000 -4: X=0.21484000 Y=0.21484000 Z=0.64810000 -4: X=0.21484000 Y=0.78516000 Z=0.85190000 -4: X=0.78516000 Y=0.21484000 Z=0.14810000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000