CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 28.672815 10.342282 10.040493 90.000000 90.000000 90.000000 ATOM -1: X=0.16480000 Y=0.21740000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.83520000 Y=0.78260000 Z=0.75000000 -1: X=0.83520000 Y=0.21740000 Z=0.25000000 -1: X=0.16480000 Y=0.78260000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.21 Z: 83.00000 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=0.67500000 Z=0.30000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.32500000 Z=0.80000000 Si NPT= 781 R0=.000100000 RMT= 1.39 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=0.52200000 Z=0.02200000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.47800000 Z=0.52200000 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 ATOM -4: X=0.40800000 Y=0.32900000 Z=0.31100000 MULT= 4 ISPLIT= 8 -4: X=0.59200000 Y=0.67100000 Z=0.81100000 -4: X=0.59200000 Y=0.32900000 Z=0.31100000 -4: X=0.40800000 Y=0.67100000 Z=0.81100000 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 -5: X=0.25100000 Y=0.49100000 Z=0.02700000 MULT= 4 ISPLIT= 8 -5: X=0.74900000 Y=0.50900000 Z=0.52700000 -5: X=0.74900000 Y=0.49100000 Z=0.02700000 -5: X=0.25100000 Y=0.50900000 Z=0.52700000 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