CXY LATTICE,NONEQUIV.ATOMS 4 66 Cccm MODE OF CALC=RELA unit=bohr 12.016768 20.106686 20.352350 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 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 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 Ga NPT= 781 R0=.000050000 RMT= 2.16 Z: 31.00000 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 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 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 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000