B LATTICE,NONEQUIV.ATOMS 3 214 I4132 MODE OF CALC=RELA unit=bohr 24.209282 24.209282 24.209282 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT=15 -1: X=0.12500000 Y=0.87500000 Z=0.37500000 -1: X=0.87500000 Y=0.37500000 Z=0.12500000 -1: X=0.37500000 Y=0.12500000 Z=0.87500000 Pb NPT= 781 R0=.000005000 RMT= 2.00000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.11846000 Z=0.36846000 MULT=12 ISPLIT=15 -2: X=0.13154000 Y=0.87500000 Z=0.61846000 -2: X=0.12500000 Y=0.88154000 Z=0.13154000 -2: X=0.36846000 Y=0.12500000 Z=0.11846000 -2: X=0.87500000 Y=0.38154000 Z=0.36846000 -2: X=0.36846000 Y=0.87500000 Z=0.38154000 -2: X=0.87500000 Y=0.61846000 Z=0.13154000 -2: X=0.13154000 Y=0.12500000 Z=0.88154000 -2: X=0.61846000 Y=0.13154000 Z=0.87500000 -2: X=0.11846000 Y=0.36846000 Z=0.12500000 -2: X=0.88154000 Y=0.86846000 Z=0.37500000 -2: X=0.88154000 Y=0.13154000 Z=0.12500000 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=0.12500000 Y=0.61628000 Z=0.63372000 MULT=12 ISPLIT=15 -3: X=0.63372000 Y=0.87500000 Z=0.88372000 -3: X=0.12500000 Y=0.38372000 Z=0.86628000 -3: X=0.63372000 Y=0.12500000 Z=0.61628000 -3: X=0.87500000 Y=0.88372000 Z=0.63372000 -3: X=0.86628000 Y=0.87500000 Z=0.11628000 -3: X=0.86628000 Y=0.12500000 Z=0.38372000 -3: X=0.87500000 Y=0.11628000 Z=0.86628000 -3: X=0.88372000 Y=0.63372000 Z=0.87500000 -3: X=0.61628000 Y=0.63372000 Z=0.12500000 -3: X=0.61628000 Y=0.36628000 Z=0.37500000 -3: X=0.38372000 Y=0.86628000 Z=0.12500000 I NPT= 781 R0=.000010000 RMT= 2.00000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000