CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 11.097039 25.576309 10.840036 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.40500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.59500000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.28 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.07390000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.92610000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.35 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24700000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.75300000 Y=0.00000000 Z=0.00000000 -3: X=0.24700000 Y=0.00000000 Z=0.50000000 -3: X=0.75300000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.92 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.74450000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.25550000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000