B LATTICE,NONEQUIV.ATOMS 4 139 I4/mmm MODE OF CALC=RELA unit=bohr 9.059347 9.059347 30.207272 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.25 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=0.00000000 Y=0.00000000 Z=0.17660000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.82340000 Sr NPT= 781 R0=.000010000 RMT= 2.25 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 -3: X=0.00000000 Y=0.00000000 Z=0.36620000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.63380000 P NPT= 781 R0=.000100000 RMT= 2.50000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 O NPT= 781 R0=.000100000 RMT= 2.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000