B LATTICE,NONEQUIV.ATOMS 5 87 I4/m MODE OF CALC=RELA unit=bohr 10.702086 10.702086 15.164863 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.49 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=0.00000000 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=.000050000 RMT= 1.88 Z: 22.00000 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=0.50000000 MULT= 1 ISPLIT=-2 Zr NPT= 781 R0=.000010000 RMT= 2.04 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 -4: X=0.00000000 Y=0.00000000 Z=0.23740000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.76260000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.21020000 Y=0.27810000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.78980000 Y=0.72190000 Z=0.00000000 -5: X=0.72190000 Y=0.21020000 Z=0.00000000 -5: X=0.27810000 Y=0.78980000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000