P LATTICE,NONEQUIV.ATOMS 2 129 P4/nmm MODE OF CALC=RELA unit=bohr 5.933740 5.933740 16.535104 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.60800000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.39200000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 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=0.14600000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.85400000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000