P LATTICE,NONEQUIV.ATOMS 3 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.874489 7.874489 16.561560 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.25000000 Y=0.75000000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.00000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.64000000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.36000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000