CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 5.826026 32.798087 5.754216 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.42800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.57200000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.15 Z: 42.00000 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=0.18700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.81300000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.15 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.02700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.97300000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.68 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.30800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.69200000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.76 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000