F LATTICE,NONEQUIV.ATOMS 5 43 Fdd2 MODE OF CALC=RELA unit=bohr 21.650592 23.687717 14.138553 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.43 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=0.19590000 Y=0.52040000 Z=0.06490000 MULT= 4 ISPLIT= 8 -2: X=0.80410000 Y=0.47960000 Z=0.06490000 -2: X=0.05410000 Y=0.77040000 Z=0.31490000 -2: X=0.44590000 Y=0.72960000 Z=0.31490000 Cl NPT= 781 R0=.000100000 RMT= 1.36 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21080000 Y=0.05790000 Z=0.11910000 MULT= 4 ISPLIT= 8 -3: X=0.78920000 Y=0.94210000 Z=0.11910000 -3: X=0.03920000 Y=0.30790000 Z=0.36910000 -3: X=0.46080000 Y=0.19210000 Z=0.36910000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00990000 Y=0.13100000 Z=0.27070000 MULT= 4 ISPLIT= 8 -4: X=0.99010000 Y=0.86900000 Z=0.27070000 -4: X=0.24010000 Y=0.38100000 Z=0.52070000 -4: X=0.25990000 Y=0.11900000 Z=0.52070000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12960000 Y=0.54230000 Z=0.22600000 MULT= 4 ISPLIT= 8 -5: X=0.87040000 Y=0.45770000 Z=0.22600000 -5: X=0.12040000 Y=0.79230000 Z=0.47600000 -5: X=0.37960000 Y=0.70770000 Z=0.47600000 O NPT= 781 R0=.000100000 RMT= 1.36 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000