CXZ LATTICE,NONEQUIV.ATOMS 5 12 B2/m MODE OF CALC=RELA unit=bohr 23.447722 19.621026 10.111925 90.000000 90.000000 64.000000 ATOM -1: X=0.59549000 Y=0.55088000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.40451000 Y=0.44912000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.84853000 Y=0.04157000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.15147000 Y=0.95843000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.87487000 Y=0.32115000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.12513000 Y=0.67885000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.55169000 Y=0.11509000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.44831000 Y=0.88491000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.81839000 Y=0.71271000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.18161000 Y=0.28729000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000