P LATTICE,NONEQUIV.ATOMS 4 84 P42/m MODE OF CALC=RELA unit=bohr 12.723526 12.723526 13.073125 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.34 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=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.34 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=0.46800000 Y=0.25700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.53200000 Y=0.74300000 Z=0.00000000 -3: X=0.74300000 Y=0.46800000 Z=0.50000000 -3: X=0.25700000 Y=0.53200000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.34 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=0.19400000 Y=0.30800000 Z=0.22900000 MULT= 8 ISPLIT= 8 -4: X=0.80600000 Y=0.69200000 Z=0.77100000 -4: X=0.69200000 Y=0.19400000 Z=0.72900000 -4: X=0.30800000 Y=0.80600000 Z=0.27100000 -4: X=0.80600000 Y=0.69200000 Z=0.22900000 -4: X=0.19400000 Y=0.30800000 Z=0.77100000 -4: X=0.30800000 Y=0.80600000 Z=0.72900000 -4: X=0.69200000 Y=0.19400000 Z=0.27100000 Se NPT= 781 R0=.000050000 RMT= 2.22 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000