B LATTICE,NONEQUIV.ATOMS 3 71 Immm MODE OF CALC=RELA unit=bohr 8.121476 11.195871 16.881490 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Mg NPT= 781 R0=.000100000 RMT= 2.31 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.23626000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.76374000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.30080000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.69920000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000