P LATTICE,NONEQUIV.ATOMS 32 11 P21/m MODE OF CALC=RELA unit=bohr 39.723933 35.712044 7.585361 90.000000 90.000000 97.070000 ATOM -1: X=0.03580000 Y=0.80800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.96420000 Y=0.19200000 Z=0.75000000 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 -2: X=0.17960000 Y=0.51760000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.82040000 Y=0.48240000 Z=0.75000000 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=0.35820000 Y=0.62970000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.64180000 Y=0.37030000 Z=0.75000000 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=0.74000000 Y=0.84990000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.26000000 Y=0.15010000 Z=0.75000000 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 -5: X=0.13590000 Y=0.28130000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.86410000 Y=0.71870000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.43410000 Y=0.44740000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.56590000 Y=0.55260000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.71940000 Y=0.62680000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.28060000 Y=0.37320000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00320000 Y=0.59630000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.99680000 Y=0.40370000 Z=0.75000000 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 -9: X=0.23490000 Y=0.93250000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.76510000 Y=0.06750000 Z=0.75000000 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 -10: X=0.41990000 Y=0.04390000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.58010000 Y=0.95610000 Z=0.75000000 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 -11: X=0.53730000 Y=0.76910000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.46270000 Y=0.23090000 Z=0.75000000 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 -12: X=0.61110000 Y=0.15610000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.38890000 Y=0.84390000 Z=0.75000000 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 -13: X=0.79460000 Y=0.26750000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.20540000 Y=0.73250000 Z=0.75000000 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 -14: X=0.91500000 Y=0.95960000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.08500000 Y=0.04040000 Z=0.75000000 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 -15: X=0.00890000 Y=0.08120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.99110000 Y=0.91880000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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=0.01220000 Y=0.28330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.98780000 Y=0.71670000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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=0.12460000 Y=0.69390000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.87540000 Y=0.30610000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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=0.19280000 Y=0.05800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.80720000 Y=0.94200000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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=0.25910000 Y=0.27430000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.74090000 Y=0.72570000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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=0.30530000 Y=0.78690000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.69470000 Y=0.21310000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -21: X=0.30560000 Y=0.46710000 Z=0.25000000 MULT= 2 ISPLIT= 8 -21: X=0.69440000 Y=0.53290000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -22: X=0.37830000 Y=0.16980000 Z=0.25000000 MULT= 2 ISPLIT= 8 -22: X=0.62170000 Y=0.83020000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -23: X=0.48260000 Y=0.90380000 Z=0.25000000 MULT= 2 ISPLIT= 8 -23: X=0.51740000 Y=0.09620000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -24: X=0.55760000 Y=0.45500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -24: X=0.44240000 Y=0.54500000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -25: X=0.55830000 Y=0.27570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -25: X=0.44170000 Y=0.72430000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -26: X=0.59340000 Y=0.64370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -26: X=0.40660000 Y=0.35630000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -27: X=0.66670000 Y=0.00440000 Z=0.25000000 MULT= 2 ISPLIT= 8 -27: X=0.33330000 Y=0.99560000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -28: X=0.74440000 Y=0.38960000 Z=0.25000000 MULT= 2 ISPLIT= 8 -28: X=0.25560000 Y=0.61040000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -29: X=0.84370000 Y=0.61100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -29: X=0.15630000 Y=0.38900000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -30: X=0.84610000 Y=0.11950000 Z=0.25000000 MULT= 2 ISPLIT= 8 -30: X=0.15390000 Y=0.88050000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -31: X=0.87570000 Y=0.81040000 Z=0.25000000 MULT= 2 ISPLIT= 8 -31: X=0.12430000 Y=0.18960000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 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 -32: X=0.92970000 Y=0.46130000 Z=0.25000000 MULT= 2 ISPLIT= 8 -32: X=0.07030000 Y=0.53870000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.16 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000