F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 13.301782 15.790552 19.248750 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.42420000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.57580000 Z=0.87500000 -1: X=0.37500000 Y=0.67420000 Z=0.87500000 -1: X=0.12500000 Y=0.82580000 Z=0.12500000 In NPT= 781 R0=.000010000 RMT= 2.10 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.48820000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.51180000 -2: X=0.87500000 Y=0.37500000 Z=0.73820000 -2: X=0.12500000 Y=0.12500000 Z=0.76180000 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 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 -3: X=0.00000000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 F NPT= 781 R0=.000100000 RMT= 1.90 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000