CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 11.980864 19.486856 11.568903 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.73467000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.26533000 Z=0.75000000 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 -2: X=0.00000000 Y=0.14879000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.85121000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 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=0.39093000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.60907000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21860000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.78140000 Y=0.00000000 Z=0.00000000 -4: X=0.21860000 Y=0.00000000 Z=0.50000000 -4: X=0.78140000 Y=0.00000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000