CXZ LATTICE,NONEQUIV.ATOMS 13 12 B2/m MODE OF CALC=RELA unit=bohr 26.329176 44.023060 8.022832 90.000000 90.000000 82.046000 ATOM -1: X=0.74808000 Y=0.41406000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25192000 Y=0.58594000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.56082000 Y=0.12260000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.43918000 Y=0.87740000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 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 -4: X=0.85308000 Y=0.04348000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.14692000 Y=0.95652000 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 ATOM -5: X=0.49082000 Y=0.33748000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.50918000 Y=0.66252000 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 ATOM -6: X=0.26779000 Y=0.21997000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.73221000 Y=0.78003000 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 ATOM -7: X=0.62900000 Y=0.54056000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.37100000 Y=0.45944000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.48 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 -8: X=0.87680000 Y=0.62058000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.12320000 Y=0.37942000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.48 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 -9: X=0.21340000 Y=0.08675000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.78660000 Y=0.91325000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.48 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 -10: X=0.86170000 Y=0.30525000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.13830000 Y=0.69475000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.48 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 -11: X=0.91910000 Y=0.15239000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.08090000 Y=0.84761000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.48 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 -12: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.48 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 -13: X=0.62270000 Y=0.23098000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.37730000 Y=0.76902000 Z=0.00000000 Se NPT= 781 R0=.000050000 RMT= 2.48 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000