P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 25.141861 10.729298 10.758589 90.000000 90.000000 90.000000 ATOM -1: X=0.38628000 Y=0.24708000 Z=0.15907000 MULT= 8 ISPLIT= 8 -1: X=0.61372000 Y=0.75292000 Z=0.84093000 -1: X=0.88628000 Y=0.74708000 Z=0.34093000 -1: X=0.11372000 Y=0.25292000 Z=0.65907000 -1: X=0.11372000 Y=0.74708000 Z=0.15907000 -1: X=0.88628000 Y=0.25292000 Z=0.84093000 -1: X=0.61372000 Y=0.24708000 Z=0.34093000 -1: X=0.38628000 Y=0.75292000 Z=0.65907000 Pd NPT= 781 R0=.000010000 RMT= 2.42 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=0.08182000 Y=0.37026000 Z=0.28111000 MULT= 8 ISPLIT= 8 -2: X=0.91818000 Y=0.62974000 Z=0.71889000 -2: X=0.58182000 Y=0.87026000 Z=0.21889000 -2: X=0.41818000 Y=0.12974000 Z=0.78111000 -2: X=0.41818000 Y=0.87026000 Z=0.28111000 -2: X=0.58182000 Y=0.12974000 Z=0.71889000 -2: X=0.91818000 Y=0.37026000 Z=0.21889000 -2: X=0.08182000 Y=0.62974000 Z=0.78111000 P NPT= 781 R0=.000100000 RMT= 1.88 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15306000 Y=0.13676000 Z=0.04553000 MULT= 8 ISPLIT= 8 -3: X=0.84694000 Y=0.86324000 Z=0.95447000 -3: X=0.65306000 Y=0.63676000 Z=0.45447000 -3: X=0.34694000 Y=0.36324000 Z=0.54553000 -3: X=0.34694000 Y=0.63676000 Z=0.04553000 -3: X=0.65306000 Y=0.36324000 Z=0.95447000 -3: X=0.84694000 Y=0.13676000 Z=0.45447000 -3: X=0.15306000 Y=0.86324000 Z=0.54553000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000