CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 24.711949 17.971296 13.486975 90.000000 90.000000 90.000000 ATOM -1: X=0.34472000 Y=0.16310000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.65528000 Y=0.83690000 Z=0.75000000 -1: X=0.65528000 Y=0.16310000 Z=0.25000000 -1: X=0.34472000 Y=0.83690000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 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=0.08174000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.91826000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.32 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.13730000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.86270000 Y=0.00000000 Z=0.00000000 -3: X=0.13730000 Y=0.00000000 Z=0.50000000 -3: X=0.86270000 Y=0.00000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 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=0.34110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.65890000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000