P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.527329 16.086105 11.128030 90.000000 90.000000 90.000000 ATOM -1: X=0.05021000 Y=0.25000000 Z=0.48609000 MULT= 4 ISPLIT=15 -1: X=0.94979000 Y=0.75000000 Z=0.51391000 -1: X=0.55021000 Y=0.25000000 Z=0.01391000 -1: X=0.44979000 Y=0.75000000 Z=0.98609000 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 Y NPT= 781 R0=.000010000 RMT= 2.00000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44080000 Y=0.25000000 Z=0.62730000 MULT= 4 ISPLIT=15 -3: X=0.55920000 Y=0.75000000 Z=0.37270000 -3: X=0.94080000 Y=0.25000000 Z=0.87270000 -3: X=0.05920000 Y=0.75000000 Z=0.12730000 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=0.30670000 Y=0.06730000 Z=0.19080000 MULT= 8 ISPLIT=15 -4: X=0.69330000 Y=0.93270000 Z=0.80920000 -4: X=0.80670000 Y=0.06730000 Z=0.30920000 -4: X=0.19330000 Y=0.93270000 Z=0.69080000 -4: X=0.19330000 Y=0.56730000 Z=0.69080000 -4: X=0.80670000 Y=0.43270000 Z=0.30920000 -4: X=0.69330000 Y=0.56730000 Z=0.80920000 -4: X=0.30670000 Y=0.43270000 Z=0.19080000 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