P LATTICE,NONEQUIV.ATOMS 11 58 Pnnm MODE OF CALC=RELA unit=bohr 27.626851 33.209291 7.850300 90.000000 90.000000 90.000000 ATOM -1: X=0.54906000 Y=0.28141000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.45094000 Y=0.71859000 Z=0.00000000 -1: X=0.95094000 Y=0.78141000 Z=0.50000000 -1: X=0.04906000 Y=0.21859000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75172000 Y=0.09977000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.24828000 Y=0.90023000 Z=0.00000000 -2: X=0.74828000 Y=0.59977000 Z=0.50000000 -2: X=0.25172000 Y=0.40023000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31914000 Y=0.15120000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.68086000 Y=0.84880000 Z=0.00000000 -3: X=0.18086000 Y=0.65120000 Z=0.50000000 -3: X=0.81914000 Y=0.34880000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT=15 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.40910000 Y=0.42147000 Z=0.00000000 MULT= 4 ISPLIT=15 -6: X=0.59090000 Y=0.57853000 Z=0.00000000 -6: X=0.09090000 Y=0.92147000 Z=0.50000000 -6: X=0.90910000 Y=0.07853000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12549000 Y=0.10983000 Z=0.00000000 MULT= 4 ISPLIT=15 -7: X=0.87451000 Y=0.89017000 Z=0.00000000 -7: X=0.37451000 Y=0.60983000 Z=0.50000000 -7: X=0.62549000 Y=0.39017000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.10495000 Y=0.75435000 Z=0.00000000 MULT= 4 ISPLIT=15 -8: X=0.89505000 Y=0.24565000 Z=0.00000000 -8: X=0.39505000 Y=0.25435000 Z=0.50000000 -8: X=0.60495000 Y=0.74565000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.18754000 Y=0.52363000 Z=0.00000000 MULT= 4 ISPLIT=15 -9: X=0.81246000 Y=0.47637000 Z=0.00000000 -9: X=0.31246000 Y=0.02363000 Z=0.50000000 -9: X=0.68754000 Y=0.97637000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.52329000 Y=0.10513000 Z=0.00000000 MULT= 4 ISPLIT=15 -10: X=0.47671000 Y=0.89487000 Z=0.00000000 -10: X=0.97671000 Y=0.60513000 Z=0.50000000 -10: X=0.02329000 Y=0.39487000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.18662000 Y=0.28976000 Z=0.00000000 MULT= 4 ISPLIT=15 -11: X=0.81338000 Y=0.71024000 Z=0.00000000 -11: X=0.31338000 Y=0.78976000 Z=0.50000000 -11: X=0.68662000 Y=0.21024000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000