P LATTICE,NONEQUIV.ATOMS 22 11 P21/m MODE OF CALC=RELA unit=bohr 14.786918 14.159718 31.983237 90.000000 90.000000105.041000 ATOM -1: X=0.31985000 Y=0.29160000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.68015000 Y=0.70840000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.23 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17469000 Y=0.70268000 Z=0.08679000 MULT= 4 ISPLIT= 8 -2: X=0.82531000 Y=0.29732000 Z=0.91321000 -2: X=0.82531000 Y=0.29732000 Z=0.58679000 -2: X=0.17469000 Y=0.70268000 Z=0.41321000 Sr NPT= 781 R0=.000010000 RMT= 2.23 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33480000 Y=0.33360000 Z=0.58204000 MULT= 4 ISPLIT= 8 -3: X=0.66520000 Y=0.66640000 Z=0.41796000 -3: X=0.66520000 Y=0.66640000 Z=0.08204000 -3: X=0.33480000 Y=0.33360000 Z=0.91796000 Sr NPT= 781 R0=.000010000 RMT= 2.23 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.83491000 Y=0.33810000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.16509000 Y=0.66190000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.23 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.95770000 Y=0.84080000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.04230000 Y=0.15920000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 1.69 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04180000 Y=0.16930000 Z=0.08230000 MULT= 4 ISPLIT= 8 -6: X=0.95820000 Y=0.83070000 Z=0.91770000 -6: X=0.95820000 Y=0.83070000 Z=0.58230000 -6: X=0.04180000 Y=0.16930000 Z=0.41770000 Mg NPT= 781 R0=.000100000 RMT= 1.69 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.46210000 Y=0.83660000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.53790000 Y=0.16340000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 1.69 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.54270000 Y=0.16720000 Z=0.08340000 MULT= 4 ISPLIT= 8 -8: X=0.45730000 Y=0.83280000 Z=0.91660000 -8: X=0.45730000 Y=0.83280000 Z=0.58340000 -8: X=0.54270000 Y=0.16720000 Z=0.41660000 Mg NPT= 781 R0=.000100000 RMT= 1.69 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.09350000 Y=0.35910000 Z=0.67200000 MULT= 4 ISPLIT= 8 -9: X=0.90650000 Y=0.64090000 Z=0.32800000 -9: X=0.90650000 Y=0.64090000 Z=0.17200000 -9: X=0.09350000 Y=0.35910000 Z=0.82800000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.01210000 Y=0.00970000 Z=0.16840000 MULT= 4 ISPLIT= 8 -10: X=0.98790000 Y=0.99030000 Z=0.83160000 -10: X=0.98790000 Y=0.99030000 Z=0.66840000 -10: X=0.01210000 Y=0.00970000 Z=0.33160000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.09540000 Y=0.36440000 Z=0.16140000 MULT= 4 ISPLIT= 8 -11: X=0.90460000 Y=0.63560000 Z=0.83860000 -11: X=0.90460000 Y=0.63560000 Z=0.66140000 -11: X=0.09540000 Y=0.36440000 Z=0.33860000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.08330000 Y=0.34790000 Z=0.00020000 MULT= 4 ISPLIT= 8 -12: X=0.91670000 Y=0.65210000 Z=0.99980000 -12: X=0.91670000 Y=0.65210000 Z=0.50020000 -12: X=0.08330000 Y=0.34790000 Z=0.49980000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.71020000 Y=0.83370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.28980000 Y=0.16630000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.79320000 Y=0.16760000 Z=0.07720000 MULT= 4 ISPLIT= 8 -15: X=0.20680000 Y=0.83240000 Z=0.92280000 -15: X=0.20680000 Y=0.83240000 Z=0.57720000 -15: X=0.79320000 Y=0.16760000 Z=0.42280000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.29240000 Y=0.17040000 Z=0.08890000 MULT= 4 ISPLIT= 8 -16: X=0.70760000 Y=0.82960000 Z=0.91110000 -16: X=0.70760000 Y=0.82960000 Z=0.58890000 -16: X=0.29240000 Y=0.17040000 Z=0.41110000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.41610000 Y=0.64930000 Z=0.17070000 MULT= 4 ISPLIT= 8 -17: X=0.58390000 Y=0.35070000 Z=0.82930000 -17: X=0.58390000 Y=0.35070000 Z=0.67070000 -17: X=0.41610000 Y=0.64930000 Z=0.32930000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.49600000 Y=0.00500000 Z=0.16860000 MULT= 4 ISPLIT= 8 -18: X=0.50400000 Y=0.99500000 Z=0.83140000 -18: X=0.50400000 Y=0.99500000 Z=0.66860000 -18: X=0.49600000 Y=0.00500000 Z=0.33140000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.58600000 Y=0.36450000 Z=0.16240000 MULT= 4 ISPLIT= 8 -19: X=0.41400000 Y=0.63550000 Z=0.83760000 -19: X=0.41400000 Y=0.63550000 Z=0.66240000 -19: X=0.58600000 Y=0.36450000 Z=0.33760000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.59610000 Y=0.36540000 Z=0.00360000 MULT= 4 ISPLIT= 8 -20: X=0.40390000 Y=0.63460000 Z=0.99640000 -20: X=0.40390000 Y=0.63460000 Z=0.50360000 -20: X=0.59610000 Y=0.36540000 Z=0.49640000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -21: X=0.50000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.20990000 Y=0.84370000 Z=0.25000000 MULT= 2 ISPLIT= 8 -22: X=0.79010000 Y=0.15630000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.77 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000