P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 8.557436 8.557436 18.157434 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.25000000 Y=0.75000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.64682000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.35318000 Ba NPT= 781 R0=.000010000 RMT= 2.44 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 2.50000 Z: 9.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.18512000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.81488000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000