CXY LATTICE,NONEQUIV.ATOMS 11 36 Cmc21 MODE OF CALC=RELA unit=bohr 7.472733 50.582299 10.764069 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.70587000 Z=0.47023000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.29413000 Z=0.97023000 Sr NPT= 781 R0=.000010000 RMT= 2.31 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.55185000 Z=0.03340000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.44815000 Z=0.53340000 Sr NPT= 781 R0=.000010000 RMT= 2.31 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.16200000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.83800000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.78 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.05777000 Z=0.52955000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.94223000 Z=0.02955000 Nb NPT= 781 R0=.000010000 RMT= 1.78 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00701000 Z=0.27780000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.99299000 Z=0.77780000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.10986000 Z=0.32300000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.89014000 Z=0.82300000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.34911000 Z=0.52710000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.65089000 Z=0.02710000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.21409000 Z=0.21480000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.78591000 Z=0.71480000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.19946000 Z=0.73610000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.80054000 Z=0.23610000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.09317000 Z=0.82910000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.90683000 Z=0.32910000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.45098000 Z=0.04880000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.54902000 Z=0.54880000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000