CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 19.804330 11.470638 9.108480 90.000000 90.000000 90.000000 ATOM -1: X=0.33438000 Y=0.16120000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66562000 Y=0.83880000 Z=0.50000000 -1: X=0.66562000 Y=0.16120000 Z=0.00000000 -1: X=0.33438000 Y=0.83880000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 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=0.84263000 Z=0.46324000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.15737000 Z=0.96324000 Si NPT= 781 R0=.000100000 RMT= 1.38 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=0.12947000 Y=0.28733000 Z=0.01895000 MULT= 4 ISPLIT= 8 -3: X=0.87053000 Y=0.71267000 Z=0.51895000 -3: X=0.87053000 Y=0.28733000 Z=0.01895000 -3: X=0.12947000 Y=0.71267000 Z=0.51895000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.08436000 Z=0.62776000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.91564000 Z=0.12776000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000