CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 8.475422 19.605909 22.618132 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.72700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.27300000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.25000000 Z=0.03700000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.96300000 -2: X=0.00000000 Y=0.25000000 Z=0.46300000 -2: X=0.00000000 Y=0.75000000 Z=0.53700000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 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=0.44100000 Z=0.14900000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.55900000 Z=0.85100000 -3: X=0.00000000 Y=0.44100000 Z=0.35100000 -3: X=0.00000000 Y=0.55900000 Z=0.64900000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 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=0.02400000 Z=0.09900000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.97600000 Z=0.90100000 -4: X=0.00000000 Y=0.02400000 Z=0.40100000 -4: X=0.00000000 Y=0.97600000 Z=0.59900000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000