CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 6.366487 21.728071 16.974465 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.37190000 Z=0.04200000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.62810000 Z=0.95800000 -1: X=0.00000000 Y=0.37190000 Z=0.45800000 -1: X=0.00000000 Y=0.62810000 Z=0.54200000 Zr NPT= 781 R0=.000010000 RMT= 2.29 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.04460000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.95540000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.29 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=0.00000000 Y=0.74740000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.25260000 Z=0.75000000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.97 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000