CXZ LATTICE,NONEQUIV.ATOMS 12 12 B2/m MODE OF CALC=RELA unit=bohr 25.566105 21.680828 17.003756 90.000000 90.000000 73.965000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.30220000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.69780000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63690000 Y=0.26270000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.36310000 Y=0.73730000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.97177000 Y=0.18362000 Z=0.25496000 MULT= 4 ISPLIT= 8 -3: X=0.02823000 Y=0.81638000 Z=0.74504000 -3: X=0.02823000 Y=0.81638000 Z=0.25496000 -3: X=0.97177000 Y=0.18362000 Z=0.74504000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.75000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.25000000 Y=0.50000000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.75000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.25000000 Y=0.00000000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.30043000 Y=0.23927000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.69957000 Y=0.76073000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.91113000 Y=0.61596000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.08887000 Y=0.38404000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.68073000 Y=0.27154000 Z=0.29683000 MULT= 4 ISPLIT= 8 -8: X=0.31927000 Y=0.72846000 Z=0.70317000 -8: X=0.31927000 Y=0.72846000 Z=0.29683000 -8: X=0.68073000 Y=0.27154000 Z=0.70317000 P NPT= 781 R0=.000100000 RMT= 2.12 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 -9: X=0.90530000 Y=0.37350000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.09470000 Y=0.62650000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.12 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 -10: X=0.41033000 Y=0.39610000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.58967000 Y=0.60390000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.12 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 -11: X=0.58325000 Y=0.00180000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.41675000 Y=0.99820000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.12 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 -12: X=0.91007000 Y=0.02590000 Z=0.00000000 MULT= 2 ISPLIT= 8 -12: X=0.08993000 Y=0.97410000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.12 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000