P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.560675 8.377156 15.303002 90.000000 90.000000 90.000000 ATOM -1: X=0.03187000 Y=0.25000000 Z=0.69360000 MULT= 4 ISPLIT=15 -1: X=0.96813000 Y=0.75000000 Z=0.30640000 -1: X=0.53187000 Y=0.25000000 Z=0.80640000 -1: X=0.46813000 Y=0.75000000 Z=0.19360000 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=0.27217000 Y=0.25000000 Z=0.39393000 MULT= 4 ISPLIT=15 -2: X=0.72783000 Y=0.75000000 Z=0.60607000 -2: X=0.77217000 Y=0.25000000 Z=0.10607000 -2: X=0.22783000 Y=0.75000000 Z=0.89393000 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=0.15271000 Y=0.25000000 Z=0.06960000 MULT= 4 ISPLIT=15 -3: X=0.84729000 Y=0.75000000 Z=0.93040000 -3: X=0.65271000 Y=0.25000000 Z=0.43040000 -3: X=0.34729000 Y=0.75000000 Z=0.56960000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000