R LATTICE,NONEQUIV.ATOMS 13 146 R3 MODE OF CALC=RELA unit=bohr 24.675479 24.675479 32.560736 90.000000 90.000000120.000000 ATOM -1: X=0.22706000 Y=0.58606000 Z=0.73066000 MULT= 3 ISPLIT= 8 -1: X=0.58606000 Y=0.73066000 Z=0.22706000 -1: X=0.73066000 Y=0.22706000 Z=0.58606000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.46417000 Y=0.34594000 Z=0.01141000 MULT= 3 ISPLIT= 8 -2: X=0.34594000 Y=0.01141000 Z=0.46417000 -2: X=0.01141000 Y=0.46417000 Z=0.34594000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.46529000 Y=0.97978000 Z=0.82481000 MULT= 3 ISPLIT= 8 -3: X=0.97978000 Y=0.82481000 Z=0.46529000 -3: X=0.82481000 Y=0.46529000 Z=0.97978000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.09025000 Y=0.23591000 Z=0.73453000 MULT= 3 ISPLIT= 8 -4: X=0.23591000 Y=0.73453000 Z=0.09025000 -4: X=0.73453000 Y=0.09025000 Z=0.23591000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.81254000 Y=0.81254000 Z=0.81254000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.59812000 Y=0.59812000 Z=0.59812000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16294000 Y=0.16294000 Z=0.16294000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.38920000 Y=0.38920000 Z=0.38920000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.66988000 Y=0.41229000 Z=0.29678000 MULT= 3 ISPLIT= 8 -10: X=0.41229000 Y=0.29678000 Z=0.66988000 -10: X=0.29678000 Y=0.66988000 Z=0.41229000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.41162000 Y=0.03290000 Z=0.14150000 MULT= 3 ISPLIT= 8 -11: X=0.03290000 Y=0.14150000 Z=0.41162000 -11: X=0.14150000 Y=0.41162000 Z=0.03290000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.52633000 Y=0.65738000 Z=0.91532000 MULT= 3 ISPLIT= 8 -12: X=0.65738000 Y=0.91532000 Z=0.52633000 -12: X=0.91532000 Y=0.52633000 Z=0.65738000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.77539000 Y=0.14386000 Z=0.90341000 MULT= 3 ISPLIT= 8 -13: X=0.14386000 Y=0.90341000 Z=0.77539000 -13: X=0.90341000 Y=0.77539000 Z=0.14386000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000