CXZ LATTICE,NONEQUIV.ATOMS 12 12 B2/m MODE OF CALC=RELA unit=bohr 25.532090 39.020955 7.719531 90.000000 90.000000 87.850000 ATOM -1: X=0.90325000 Y=0.13585000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.09675000 Y=0.86415000 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=0.91787000 Y=0.36663000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.08213000 Y=0.63337000 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 -3: X=0.63465000 Y=0.04701000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.36535000 Y=0.95299000 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 -4: X=0.63998000 Y=0.44947000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.36002000 Y=0.55053000 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 -5: X=0.82697000 Y=0.75957000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.17303000 Y=0.24043000 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=0.26400000 Y=0.10070000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.73600000 Y=0.89930000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.14 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 -7: X=0.73490000 Y=0.58740000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.26510000 Y=0.41260000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.14 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=.000100000 RMT= 2.14 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 -9: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 S NPT= 781 R0=.000100000 RMT= 2.14 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 -10: X=0.81540000 Y=0.25050000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.18460000 Y=0.74950000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.14 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 -11: X=0.53760000 Y=0.16490000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.46240000 Y=0.83510000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.14 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 -12: X=0.55690000 Y=0.33520000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.44310000 Y=0.66480000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000