P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 25.688937 11.020316 11.070583 90.000000 90.000000 90.000000 ATOM -1: X=0.38939000 Y=0.24100000 Z=0.15380000 MULT= 8 ISPLIT= 8 -1: X=0.61061000 Y=0.75900000 Z=0.84620000 -1: X=0.88939000 Y=0.74100000 Z=0.34620000 -1: X=0.11061000 Y=0.25900000 Z=0.65380000 -1: X=0.11061000 Y=0.74100000 Z=0.15380000 -1: X=0.88939000 Y=0.25900000 Z=0.84620000 -1: X=0.61061000 Y=0.24100000 Z=0.34620000 -1: X=0.38939000 Y=0.75900000 Z=0.65380000 Pd NPT= 781 R0=.000010000 RMT= 2.36 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=0.07910000 Y=0.37570000 Z=0.28500000 MULT= 8 ISPLIT= 8 -2: X=0.92090000 Y=0.62430000 Z=0.71500000 -2: X=0.57910000 Y=0.87570000 Z=0.21500000 -2: X=0.42090000 Y=0.12430000 Z=0.78500000 -2: X=0.42090000 Y=0.87570000 Z=0.28500000 -2: X=0.57910000 Y=0.12430000 Z=0.71500000 -2: X=0.92090000 Y=0.37570000 Z=0.21500000 -2: X=0.07910000 Y=0.62430000 Z=0.78500000 P NPT= 781 R0=.000100000 RMT= 1.89 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=0.15643000 Y=0.13420000 Z=0.03890000 MULT= 8 ISPLIT= 8 -3: X=0.84357000 Y=0.86580000 Z=0.96110000 -3: X=0.65643000 Y=0.63420000 Z=0.46110000 -3: X=0.34357000 Y=0.36580000 Z=0.53890000 -3: X=0.34357000 Y=0.63420000 Z=0.03890000 -3: X=0.65643000 Y=0.36580000 Z=0.96110000 -3: X=0.84357000 Y=0.13420000 Z=0.46110000 -3: X=0.15643000 Y=0.86580000 Z=0.53890000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000