P LATTICE,NONEQUIV.ATOMS 2 114 P-421c MODE OF CALC=RELA unit=bohr 9.887803 9.887803 10.671283 90.000000 90.000000 90.000000 ATOM -1: X=0.12600000 Y=0.26800000 Z=0.34600000 MULT= 8 ISPLIT= 8 -1: X=0.26800000 Y=0.87400000 Z=0.65400000 -1: X=0.62600000 Y=0.23200000 Z=0.15400000 -1: X=0.87400000 Y=0.73200000 Z=0.34600000 -1: X=0.23200000 Y=0.37400000 Z=0.84600000 -1: X=0.73200000 Y=0.12600000 Z=0.65400000 -1: X=0.37400000 Y=0.76800000 Z=0.15400000 -1: X=0.76800000 Y=0.62600000 Z=0.84600000 Pd NPT= 781 R0=.000010000 RMT= 2.37 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.25 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000