R LATTICE,NONEQUIV.ATOMS 4 148 R-3 MODE OF CALC=RELA unit=bohr 23.287094 23.287094 10.302781 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44050000 Y=0.76049000 Z=0.92150000 MULT= 6 ISPLIT= 8 -3: X=0.55950000 Y=0.23951000 Z=0.07850000 -3: X=0.76049000 Y=0.92150000 Z=0.44050000 -3: X=0.23951000 Y=0.07850000 Z=0.55950000 -3: X=0.92150000 Y=0.44050000 Z=0.76049000 -3: X=0.07850000 Y=0.55950000 Z=0.23951000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26600000 Y=0.39621000 Z=0.00580000 MULT= 6 ISPLIT= 8 -4: X=0.73400000 Y=0.60379000 Z=0.99420000 -4: X=0.39621000 Y=0.00580000 Z=0.26600000 -4: X=0.60379000 Y=0.99420000 Z=0.73400000 -4: X=0.00580000 Y=0.26600000 Z=0.39621000 -4: X=0.99420000 Y=0.73400000 Z=0.60379000 Zr NPT= 781 R0=.000010000 RMT= 2.45 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000