CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.766817 31.562206 22.994188 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74568000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25432000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 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=15 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.46032000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.53968000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.06440000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.93560000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.37156000 Z=0.05545000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.62844000 Z=0.94455000 -5: X=0.00000000 Y=0.37156000 Z=0.44455000 -5: X=0.00000000 Y=0.62844000 Z=0.55545000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000