H LATTICE,NONEQUIV.ATOMS 4 190 P-62c MODE OF CALC=RELA unit=bohr 14.125703 14.125703 13.432173 90.000000 90.000000120.000000 ATOM -1: X=0.39860000 Y=0.38550000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.98690000 Y=0.60140000 Z=0.25000000 -1: X=0.38550000 Y=0.39860000 Z=0.75000000 -1: X=0.61450000 Y=0.01310000 Z=0.25000000 -1: X=0.01310000 Y=0.61450000 Z=0.75000000 -1: X=0.60140000 Y=0.98690000 Z=0.75000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.02689000 MULT= 4 ISPLIT= 4 -2: X=0.33333334 Y=0.66666667 Z=0.47311000 -2: X=0.66666667 Y=0.33333333 Z=0.52689000 -2: X=0.66666666 Y=0.33333333 Z=0.97311000 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 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=0.27506000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.72494000 Y=0.72494000 Z=0.50000000 -4: X=0.00000000 Y=0.27506000 Z=0.50000000 -4: X=0.00000000 Y=0.27506000 Z=0.00000000 -4: X=0.27506000 Y=0.00000000 Z=0.50000000 -4: X=0.72494000 Y=0.72494000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000