CXY LATTICE,NONEQUIV.ATOMS 4 66 Cccm MODE OF CALC=RELA unit=bohr 11.421505 19.294104 19.766535 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=0.00900000 Y=0.25700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.99100000 Y=0.74300000 Z=0.00000000 -2: X=0.99100000 Y=0.25700000 Z=0.50000000 -2: X=0.00900000 Y=0.74300000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.12 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23000000 Y=0.08600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.77000000 Y=0.91400000 Z=0.00000000 -3: X=0.77000000 Y=0.08600000 Z=0.50000000 -3: X=0.23000000 Y=0.91400000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 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=0.33800000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.66200000 -4: X=0.75000000 Y=0.25000000 Z=0.83800000 -4: X=0.25000000 Y=0.75000000 Z=0.16200000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000