CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 12.715967 27.263079 11.890157 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.58630000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.41370000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.20630000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.79370000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.46 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.31940000 Y=0.39500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.68060000 Y=0.60500000 Z=0.75000000 -4: X=0.68060000 Y=0.39500000 Z=0.25000000 -4: X=0.31940000 Y=0.60500000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000