P LATTICE,NONEQUIV.ATOMS 3 221 Pm-3m MODE OF CALC=RELA unit=bohr 9.771774 9.771774 9.771774 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000