P LATTICE,NONEQUIV.ATOMS 12 136 P42/mnm MODE OF CALC=RELA unit=bohr 22.381538 22.381538 32.686026 90.000000 90.000000 90.000000 ATOM -1: X=0.01280000 Y=0.25150000 Z=0.18850000 MULT=16 ISPLIT= 8 -1: X=0.98720000 Y=0.74850000 Z=0.81150000 -1: X=0.24850000 Y=0.51280000 Z=0.68850000 -1: X=0.75150000 Y=0.48720000 Z=0.31150000 -1: X=0.48720000 Y=0.75150000 Z=0.68850000 -1: X=0.51280000 Y=0.24850000 Z=0.31150000 -1: X=0.98720000 Y=0.74850000 Z=0.18850000 -1: X=0.01280000 Y=0.25150000 Z=0.81150000 -1: X=0.74850000 Y=0.98720000 Z=0.18850000 -1: X=0.25150000 Y=0.01280000 Z=0.81150000 -1: X=0.75150000 Y=0.48720000 Z=0.68850000 -1: X=0.24850000 Y=0.51280000 Z=0.31150000 -1: X=0.51280000 Y=0.24850000 Z=0.68850000 -1: X=0.48720000 Y=0.75150000 Z=0.31150000 -1: X=0.25150000 Y=0.01280000 Z=0.18850000 -1: X=0.74850000 Y=0.98720000 Z=0.81150000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01500000 Y=0.33910000 Z=0.39640000 MULT=16 ISPLIT= 8 -2: X=0.98500000 Y=0.66090000 Z=0.60360000 -2: X=0.16090000 Y=0.51500000 Z=0.89640000 -2: X=0.83910000 Y=0.48500000 Z=0.10360000 -2: X=0.48500000 Y=0.83910000 Z=0.89640000 -2: X=0.51500000 Y=0.16090000 Z=0.10360000 -2: X=0.98500000 Y=0.66090000 Z=0.39640000 -2: X=0.01500000 Y=0.33910000 Z=0.60360000 -2: X=0.66090000 Y=0.98500000 Z=0.39640000 -2: X=0.33910000 Y=0.01500000 Z=0.60360000 -2: X=0.83910000 Y=0.48500000 Z=0.89640000 -2: X=0.16090000 Y=0.51500000 Z=0.10360000 -2: X=0.51500000 Y=0.16090000 Z=0.89640000 -2: X=0.48500000 Y=0.83910000 Z=0.10360000 -2: X=0.33910000 Y=0.01500000 Z=0.39640000 -2: X=0.66090000 Y=0.98500000 Z=0.60360000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22280000 Y=0.22280000 Z=0.31980000 MULT= 8 ISPLIT= 8 -3: X=0.77720000 Y=0.77720000 Z=0.68020000 -3: X=0.27720000 Y=0.72280000 Z=0.81980000 -3: X=0.72280000 Y=0.27720000 Z=0.18020000 -3: X=0.77720000 Y=0.77720000 Z=0.31980000 -3: X=0.22280000 Y=0.22280000 Z=0.68020000 -3: X=0.72280000 Y=0.27720000 Z=0.81980000 -3: X=0.27720000 Y=0.72280000 Z=0.18020000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31070000 Y=0.31070000 Z=0.17510000 MULT= 8 ISPLIT= 8 -4: X=0.68930000 Y=0.68930000 Z=0.82490000 -4: X=0.18930000 Y=0.81070000 Z=0.67510000 -4: X=0.81070000 Y=0.18930000 Z=0.32490000 -4: X=0.68930000 Y=0.68930000 Z=0.17510000 -4: X=0.31070000 Y=0.31070000 Z=0.82490000 -4: X=0.81070000 Y=0.18930000 Z=0.67510000 -4: X=0.18930000 Y=0.81070000 Z=0.32490000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.02970000 Y=0.33620000 Z=0.00000000 MULT= 8 ISPLIT= 8 -5: X=0.97030000 Y=0.66380000 Z=0.00000000 -5: X=0.16380000 Y=0.52970000 Z=0.50000000 -5: X=0.83620000 Y=0.47030000 Z=0.50000000 -5: X=0.47030000 Y=0.83620000 Z=0.50000000 -5: X=0.52970000 Y=0.16380000 Z=0.50000000 -5: X=0.66380000 Y=0.97030000 Z=0.00000000 -5: X=0.33620000 Y=0.02970000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.18240000 Y=0.81760000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.81760000 Y=0.18240000 Z=0.00000000 -6: X=0.68240000 Y=0.68240000 Z=0.50000000 -6: X=0.31760000 Y=0.31760000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.37630000 Y=0.62370000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.62370000 Y=0.37630000 Z=0.00000000 -7: X=0.87630000 Y=0.87630000 Z=0.50000000 -7: X=0.12370000 Y=0.12370000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.11040000 Y=0.11040000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.88960000 Y=0.88960000 Z=0.00000000 -8: X=0.38960000 Y=0.61040000 Z=0.50000000 -8: X=0.61040000 Y=0.38960000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.47 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.31660000 Y=0.31660000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.68340000 Y=0.68340000 Z=0.00000000 -9: X=0.18340000 Y=0.81660000 Z=0.50000000 -9: X=0.81660000 Y=0.18340000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.47 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.13070000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.00000000 Z=0.86930000 -10: X=0.50000000 Y=0.50000000 Z=0.63070000 -10: X=0.50000000 Y=0.50000000 Z=0.36930000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.35040000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.00000000 Z=0.64960000 -11: X=0.50000000 Y=0.50000000 Z=0.85040000 -11: X=0.50000000 Y=0.50000000 Z=0.14960000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=-2 -12: X=0.00000000 Y=0.50000000 Z=0.75000000 -12: X=0.50000000 Y=0.00000000 Z=0.75000000 -12: X=0.50000000 Y=0.00000000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000