CXY LATTICE,NONEQUIV.ATOMS 4 36 Cmc21 MODE OF CALC=RELA unit=bohr 16.421720 22.837340 16.434948 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.10800000 Z=0.12800000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.89200000 Z=0.62800000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.41100000 Z=0.34500000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.58900000 Z=0.84500000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.23200000 Z=0.68800000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.76800000 Z=0.18800000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.24500000 Y=0.32900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.75500000 Y=0.67100000 Z=0.50000000 -4: X=0.75500000 Y=0.32900000 Z=0.00000000 -4: X=0.24500000 Y=0.67100000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000