P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 15.025401 15.025401 7.433616 90.000000 90.000000 90.000000 ATOM -1: X=0.17780000 Y=0.67780000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.82220000 Y=0.32220000 Z=0.50000000 -1: X=0.32220000 Y=0.17780000 Z=0.50000000 -1: X=0.67780000 Y=0.82220000 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=0.62330000 Y=0.12330000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.37670000 Y=0.87670000 Z=0.00000000 -2: X=0.87670000 Y=0.62330000 Z=0.00000000 -2: X=0.12330000 Y=0.37670000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 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