CXZ LATTICE,NONEQUIV.ATOMS 10 15 B2/b MODE OF CALC=RELA unit=bohr 30.904203 10.111169 20.821569 90.000000 90.000000 71.477000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.89290000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.10710000 Y NPT= 781 R0=.000010000 RMT= 2.14 Z: 39.00000 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=0.36440000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.63560000 Y NPT= 781 R0=.000010000 RMT= 2.14 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83160000 Y=0.37930000 Z=0.11670000 MULT= 4 ISPLIT= 8 -3: X=0.16840000 Y=0.62070000 Z=0.88330000 -3: X=0.16840000 Y=0.12070000 Z=0.11670000 -3: X=0.83160000 Y=0.87930000 Z=0.88330000 Y NPT= 781 R0=.000010000 RMT= 2.14 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65450000 Y=0.05950000 Z=0.14180000 MULT= 4 ISPLIT= 8 -4: X=0.34550000 Y=0.94050000 Z=0.85820000 -4: X=0.34550000 Y=0.44050000 Z=0.14180000 -4: X=0.65450000 Y=0.55950000 Z=0.85820000 Mo NPT= 781 R0=.000010000 RMT= 1.76 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.73500000 Y=0.13280000 Z=0.05180000 MULT= 4 ISPLIT= 8 -5: X=0.26500000 Y=0.86720000 Z=0.94820000 -5: X=0.26500000 Y=0.36720000 Z=0.05180000 -5: X=0.73500000 Y=0.63280000 Z=0.94820000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -6: X=0.57917000 Y=0.01410000 Z=0.03280000 MULT= 4 ISPLIT= 8 -6: X=0.42083000 Y=0.98590000 Z=0.96720000 -6: X=0.42083000 Y=0.48590000 Z=0.03280000 -6: X=0.57917000 Y=0.51410000 Z=0.96720000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.77190000 Y=0.24080000 Z=0.29620000 MULT= 4 ISPLIT= 8 -7: X=0.22810000 Y=0.75920000 Z=0.70380000 -7: X=0.22810000 Y=0.25920000 Z=0.29620000 -7: X=0.77190000 Y=0.74080000 Z=0.70380000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.60600000 Y=0.36610000 Z=0.22100000 MULT= 4 ISPLIT= 8 -8: X=0.39400000 Y=0.63390000 Z=0.77900000 -8: X=0.39400000 Y=0.13390000 Z=0.22100000 -8: X=0.60600000 Y=0.86610000 Z=0.77900000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.92820000 Y=0.08350000 Z=0.23540000 MULT= 4 ISPLIT= 8 -9: X=0.07180000 Y=0.91650000 Z=0.76460000 -9: X=0.07180000 Y=0.41650000 Z=0.23540000 -9: X=0.92820000 Y=0.58350000 Z=0.76460000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.90790000 Y=0.57910000 Z=0.01830000 MULT= 4 ISPLIT= 8 -10: X=0.09210000 Y=0.42090000 Z=0.98170000 -10: X=0.09210000 Y=0.92090000 Z=0.01830000 -10: X=0.90790000 Y=0.07910000 Z=0.98170000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000