B LATTICE,NONEQUIV.ATOMS 3 87 I4/m MODE OF CALC=RELA unit=bohr 20.335343 20.335343 7.254659 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.31400000 Y=0.37500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.68600000 Y=0.62500000 Z=0.00000000 -2: X=0.62500000 Y=0.31400000 Z=0.00000000 -2: X=0.37500000 Y=0.68600000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.05900000 Y=0.28000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.94100000 Y=0.72000000 Z=0.00000000 -3: X=0.72000000 Y=0.05900000 Z=0.00000000 -3: X=0.28000000 Y=0.94100000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000