P LATTICE,NONEQUIV.ATOMS 20 11 P21/m MODE OF CALC=RELA unit=bohr 40.364550 20.957063 7.521110 90.000000 90.000000102.740000 ATOM -1: X=0.41700000 Y=0.44800000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.58300000 Y=0.55200000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 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=0.35100000 Y=0.03000000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.64900000 Y=0.97000000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 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=0.04700000 Y=0.17700000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.95300000 Y=0.82300000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 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=0.09000000 Y=0.52300000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.91000000 Y=0.47700000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.76500000 Y=0.69700000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.23500000 Y=0.30300000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.86200000 Y=0.09000000 Z=0.25000000 MULT= 2 ISPLIT=15 -6: X=0.13800000 Y=0.91000000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.73100000 Y=0.30700000 Z=0.25000000 MULT= 2 ISPLIT=15 -7: X=0.26900000 Y=0.69300000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.53600000 Y=0.19900000 Z=0.25000000 MULT= 2 ISPLIT=15 -8: X=0.46400000 Y=0.80100000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.03500000 Y=0.91500000 Z=0.25000000 MULT= 2 ISPLIT=15 -9: X=0.96500000 Y=0.08500000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.36800000 Y=0.79400000 Z=0.25000000 MULT= 2 ISPLIT=15 -10: X=0.63200000 Y=0.20600000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.32600000 Y=0.25800000 Z=0.25000000 MULT= 2 ISPLIT=15 -11: X=0.67400000 Y=0.74200000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.96500000 Y=0.35900000 Z=0.25000000 MULT= 2 ISPLIT=15 -12: X=0.03500000 Y=0.64100000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -13: X=0.22400000 Y=0.49200000 Z=0.25000000 MULT= 2 ISPLIT=15 -13: X=0.77600000 Y=0.50800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -14: X=0.17800000 Y=0.75200000 Z=0.25000000 MULT= 2 ISPLIT=15 -14: X=0.82200000 Y=0.24800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -15: X=0.16500000 Y=0.12400000 Z=0.25000000 MULT= 2 ISPLIT=15 -15: X=0.83500000 Y=0.87600000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -16: X=0.51500000 Y=0.64300000 Z=0.25000000 MULT= 2 ISPLIT=15 -16: X=0.48500000 Y=0.35700000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -17: X=0.55600000 Y=0.94200000 Z=0.25000000 MULT= 2 ISPLIT=15 -17: X=0.44400000 Y=0.05800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -18: X=0.72800000 Y=0.03700000 Z=0.25000000 MULT= 2 ISPLIT=15 -18: X=0.27200000 Y=0.96300000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -19: X=0.63300000 Y=0.45500000 Z=0.25000000 MULT= 2 ISPLIT=15 -19: X=0.36700000 Y=0.54500000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -20: X=0.89900000 Y=0.66200000 Z=0.25000000 MULT= 2 ISPLIT=15 -20: X=0.10100000 Y=0.33800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000