CXZ LATTICE,NONEQUIV.ATOMS 10 15 B2/b MODE OF CALC=RELA unit=bohr 22.818443 20.887143 23.929602 90.000000 90.000000 56.900000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.64590000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.35410000 Te NPT= 781 R0=.000010000 RMT= 1.81 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.12610000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.87390000 Te NPT= 781 R0=.000010000 RMT= 1.81 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.78950000 Y=0.23920000 Z=0.38780000 MULT= 4 ISPLIT= 8 -3: X=0.21050000 Y=0.76080000 Z=0.61220000 -3: X=0.21050000 Y=0.26080000 Z=0.38780000 -3: X=0.78950000 Y=0.73920000 Z=0.61220000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.64690000 Y=0.47290000 Z=0.14630000 MULT= 4 ISPLIT= 8 -4: X=0.35310000 Y=0.52710000 Z=0.85370000 -4: X=0.35310000 Y=0.02710000 Z=0.14630000 -4: X=0.64690000 Y=0.97290000 Z=0.85370000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.59950000 Y=0.02260000 Z=0.40030000 MULT= 4 ISPLIT= 8 -5: X=0.40050000 Y=0.97740000 Z=0.59970000 -5: X=0.40050000 Y=0.47740000 Z=0.40030000 -5: X=0.59950000 Y=0.52260000 Z=0.59970000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.27160000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75000000 Z=0.72840000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.89330000 Y=0.45670000 Z=0.12870000 MULT= 4 ISPLIT= 8 -7: X=0.10670000 Y=0.54330000 Z=0.87130000 -7: X=0.10670000 Y=0.04330000 Z=0.12870000 -7: X=0.89330000 Y=0.95670000 Z=0.87130000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.87590000 Y=0.24480000 Z=0.04300000 MULT= 4 ISPLIT= 8 -8: X=0.12410000 Y=0.75520000 Z=0.95700000 -8: X=0.12410000 Y=0.25520000 Z=0.04300000 -8: X=0.87590000 Y=0.74480000 Z=0.95700000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.54860000 Y=0.09780000 Z=0.06190000 MULT= 4 ISPLIT= 8 -9: X=0.45140000 Y=0.90220000 Z=0.93810000 -9: X=0.45140000 Y=0.40220000 Z=0.06190000 -9: X=0.54860000 Y=0.59780000 Z=0.93810000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.63660000 Y=0.21740000 Z=0.23030000 MULT= 4 ISPLIT= 8 -10: X=0.36340000 Y=0.78260000 Z=0.76970000 -10: X=0.36340000 Y=0.28260000 Z=0.23030000 -10: X=0.63660000 Y=0.71740000 Z=0.76970000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000