CXY LATTICE,NONEQUIV.ATOMS 2 63 Cmcm MODE OF CALC=RELA unit=bohr 7.734649 21.228616 8.194797 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.12350000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.87650000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.36310000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.63690000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000