CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.308181 19.724961 14.762919 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.43296000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.56704000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.71692000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.28308000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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=0.14446000 Z=0.05195000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.85554000 Z=0.94805000 -3: X=0.00000000 Y=0.14446000 Z=0.44805000 -3: X=0.00000000 Y=0.85554000 Z=0.55195000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000