P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 24.817773 10.013848 12.655874 90.000000 90.000000 90.000000 ATOM -1: X=0.41130000 Y=0.25000000 Z=0.85568000 MULT= 4 ISPLIT= 8 -1: X=0.58870000 Y=0.75000000 Z=0.14432000 -1: X=0.91130000 Y=0.25000000 Z=0.64432000 -1: X=0.08870000 Y=0.75000000 Z=0.35568000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21457000 Y=0.25000000 Z=0.15951000 MULT= 4 ISPLIT= 8 -2: X=0.78543000 Y=0.75000000 Z=0.84049000 -2: X=0.71457000 Y=0.25000000 Z=0.34049000 -2: X=0.28543000 Y=0.75000000 Z=0.65951000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.20565000 Y=0.25000000 Z=0.54377000 MULT= 4 ISPLIT= 8 -3: X=0.79435000 Y=0.75000000 Z=0.45623000 -3: X=0.70565000 Y=0.25000000 Z=0.95623000 -3: X=0.29435000 Y=0.75000000 Z=0.04377000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.35694000 Y=0.00041000 Z=0.34715000 MULT= 8 ISPLIT= 8 -4: X=0.64306000 Y=0.99959000 Z=0.65285000 -4: X=0.85694000 Y=0.00041000 Z=0.15285000 -4: X=0.14306000 Y=0.99959000 Z=0.84715000 -4: X=0.14306000 Y=0.50041000 Z=0.84715000 -4: X=0.85694000 Y=0.49959000 Z=0.15285000 -4: X=0.64306000 Y=0.50041000 Z=0.65285000 -4: X=0.35694000 Y=0.49959000 Z=0.34715000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02131000 Y=0.25000000 Z=0.09669000 MULT= 4 ISPLIT= 8 -5: X=0.97869000 Y=0.75000000 Z=0.90331000 -5: X=0.52131000 Y=0.25000000 Z=0.40331000 -5: X=0.47869000 Y=0.75000000 Z=0.59669000 Zn NPT= 781 R0=.000050000 RMT= 2.40 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000