P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 15.798677 10.104933 12.982985 90.000000 90.000000 90.000000 ATOM -1: X=0.18405000 Y=0.25000000 Z=0.65826000 MULT= 4 ISPLIT= 8 -1: X=0.81595000 Y=0.75000000 Z=0.34174000 -1: X=0.68405000 Y=0.25000000 Z=0.84174000 -1: X=0.31595000 Y=0.75000000 Z=0.15826000 Sr NPT= 781 R0=.000010000 RMT= 2.37 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=0.06120000 Y=0.25000000 Z=0.18430000 MULT= 4 ISPLIT= 8 -2: X=0.93880000 Y=0.75000000 Z=0.81570000 -2: X=0.56120000 Y=0.25000000 Z=0.31570000 -2: X=0.43880000 Y=0.75000000 Z=0.68430000 S NPT= 781 R0=.000100000 RMT= 1.33 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40480000 Y=0.25000000 Z=0.40670000 MULT= 4 ISPLIT= 8 -3: X=0.59520000 Y=0.75000000 Z=0.59330000 -3: X=0.90480000 Y=0.25000000 Z=0.09330000 -3: X=0.09520000 Y=0.75000000 Z=0.90670000 O NPT= 781 R0=.000100000 RMT= 1.40 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=0.19330000 Y=0.25000000 Z=0.04010000 MULT= 4 ISPLIT= 8 -4: X=0.80670000 Y=0.75000000 Z=0.95990000 -4: X=0.69330000 Y=0.25000000 Z=0.45990000 -4: X=0.30670000 Y=0.75000000 Z=0.54010000 O NPT= 781 R0=.000100000 RMT= 1.40 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 -5: X=0.07770000 Y=0.02570000 Z=0.31200000 MULT= 8 ISPLIT= 8 -5: X=0.92230000 Y=0.97430000 Z=0.68800000 -5: X=0.57770000 Y=0.02570000 Z=0.18800000 -5: X=0.42230000 Y=0.97430000 Z=0.81200000 -5: X=0.42230000 Y=0.52570000 Z=0.81200000 -5: X=0.57770000 Y=0.47430000 Z=0.18800000 -5: X=0.92230000 Y=0.52570000 Z=0.68800000 -5: X=0.07770000 Y=0.47430000 Z=0.31200000 O NPT= 781 R0=.000100000 RMT= 1.40 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000