P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.999340 15.486117 10.968915 90.000000 90.000000 90.000000 ATOM -1: X=0.47600000 Y=0.25000000 Z=0.00400000 MULT= 4 ISPLIT= 8 -1: X=0.52400000 Y=0.75000000 Z=0.99600000 -1: X=0.97600000 Y=0.25000000 Z=0.49600000 -1: X=0.02400000 Y=0.75000000 Z=0.50400000 Sr NPT= 781 R0=.000010000 RMT= 2.38 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.06 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51300000 Y=0.25000000 Z=0.56900000 MULT= 4 ISPLIT= 8 -3: X=0.48700000 Y=0.75000000 Z=0.43100000 -3: X=0.01300000 Y=0.25000000 Z=0.93100000 -3: X=0.98700000 Y=0.75000000 Z=0.06900000 O NPT= 781 R0=.000100000 RMT= 1.86 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.21600000 Y=0.03600000 Z=0.28500000 MULT= 8 ISPLIT= 8 -4: X=0.78400000 Y=0.96400000 Z=0.71500000 -4: X=0.71600000 Y=0.03600000 Z=0.21500000 -4: X=0.28400000 Y=0.96400000 Z=0.78500000 -4: X=0.28400000 Y=0.53600000 Z=0.78500000 -4: X=0.71600000 Y=0.46400000 Z=0.21500000 -4: X=0.78400000 Y=0.53600000 Z=0.71500000 -4: X=0.21600000 Y=0.46400000 Z=0.28500000 O NPT= 781 R0=.000100000 RMT= 1.86 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000