CXZ LATTICE,NONEQUIV.ATOMS 2 5 B2 MODE OF CALC=RELA unit=bohr 10.824162 44.848114 10.938869 90.000000 90.000000 85.154000 ATOM -1: X=0.73260000 Y=0.04850000 Z=0.47970000 MULT= 2 ISPLIT= 8 -1: X=0.26740000 Y=0.95150000 Z=0.47970000 S NPT= 781 R0=.000100000 RMT= 2.26 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 -2: X=0.72606000 Y=0.06793000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.27394000 Y=0.93207000 Z=0.00000000 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