P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.379553 15.836661 11.009355 90.000000 90.000000 90.000000 ATOM -1: X=0.05070000 Y=0.25000000 Z=0.48620000 MULT= 4 ISPLIT=15 -1: X=0.94930000 Y=0.75000000 Z=0.51380000 -1: X=0.55070000 Y=0.25000000 Z=0.01380000 -1: X=0.44930000 Y=0.75000000 Z=0.98620000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44400000 Y=0.25000000 Z=0.62100000 MULT= 4 ISPLIT=15 -3: X=0.55600000 Y=0.75000000 Z=0.37900000 -3: X=0.94400000 Y=0.25000000 Z=0.87900000 -3: X=0.05600000 Y=0.75000000 Z=0.12100000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30700000 Y=0.06300000 Z=0.19300000 MULT= 8 ISPLIT=15 -4: X=0.69300000 Y=0.93700000 Z=0.80700000 -4: X=0.80700000 Y=0.06300000 Z=0.30700000 -4: X=0.19300000 Y=0.93700000 Z=0.69300000 -4: X=0.19300000 Y=0.56300000 Z=0.69300000 -4: X=0.80700000 Y=0.43700000 Z=0.30700000 -4: X=0.69300000 Y=0.56300000 Z=0.80700000 -4: X=0.30700000 Y=0.43700000 Z=0.19300000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000