P LATTICE,NONEQUIV.ATOMS 4 11 P21/m MODE OF CALC=RELA unit=bohr 11.536967 7.348011 12.126373 90.000000 90.000000 96.413000 ATOM -1: X=0.32661000 Y=0.56076000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.67339000 Y=0.43924000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 1.67 Z: 34.00000 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= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.03 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=0.28730000 Y=0.29790000 Z=0.04070000 MULT= 4 ISPLIT= 8 -3: X=0.71270000 Y=0.70210000 Z=0.95930000 -3: X=0.71270000 Y=0.70210000 Z=0.54070000 -3: X=0.28730000 Y=0.29790000 Z=0.45930000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.06020000 Y=0.70880000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.93980000 Y=0.29120000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000