CXY LATTICE,NONEQUIV.ATOMS 4 66 Cccm MODE OF CALC=RELA unit=bohr 12.736754 21.960507 21.985074 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50240000 Y=0.23430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.49760000 Y=0.76570000 Z=0.00000000 -2: X=0.49760000 Y=0.23430000 Z=0.50000000 -2: X=0.50240000 Y=0.76570000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22610000 Y=0.06840000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.77390000 Y=0.93160000 Z=0.00000000 -3: X=0.77390000 Y=0.06840000 Z=0.50000000 -3: X=0.22610000 Y=0.93160000 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 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.31640000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.68360000 -4: X=0.75000000 Y=0.25000000 Z=0.81640000 -4: X=0.25000000 Y=0.75000000 Z=0.18360000 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