CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 5.695635 19.169382 6.107595 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.38060000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.61940000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.04 Z: 52.00000 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=0.74730000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.25270000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 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=0.07830000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.92170000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000