P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.172946 8.409281 16.667385 90.000000 90.000000 90.000000 ATOM -1: X=0.02000000 Y=0.25000000 Z=0.68100000 MULT= 4 ISPLIT= 8 -1: X=0.98000000 Y=0.75000000 Z=0.31900000 -1: X=0.52000000 Y=0.25000000 Z=0.81900000 -1: X=0.48000000 Y=0.75000000 Z=0.18100000 Mg NPT= 781 R0=.000100000 RMT= 2.38 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15500000 Y=0.25000000 Z=0.07400000 MULT= 4 ISPLIT= 8 -2: X=0.84500000 Y=0.75000000 Z=0.92600000 -2: X=0.65500000 Y=0.25000000 Z=0.42600000 -2: X=0.34500000 Y=0.75000000 Z=0.57400000 Mg NPT= 781 R0=.000100000 RMT= 2.38 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25100000 Y=0.25000000 Z=0.39600000 MULT= 4 ISPLIT= 8 -3: X=0.74900000 Y=0.75000000 Z=0.60400000 -3: X=0.75100000 Y=0.25000000 Z=0.10400000 -3: X=0.24900000 Y=0.75000000 Z=0.89600000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000