CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 7.281115 23.952279 14.881593 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.46600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.53400000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.48 Z: 46.00000 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=0.33800000 Z=0.56700000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.66200000 Z=0.43300000 -2: X=0.00000000 Y=0.33800000 Z=0.93300000 -2: X=0.00000000 Y=0.66200000 Z=0.06700000 Pd NPT= 781 R0=.000010000 RMT= 2.48 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 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=0.25800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.74200000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000