CXY LATTICE,NONEQUIV.ATOMS 7 63 Cmcm MODE OF CALC=RELA unit=bohr 34.359379 10.552987 10.544105 90.000000 90.000000 90.000000 ATOM -1: X=0.11448000 Y=0.24700000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.88552000 Y=0.75300000 Z=0.75000000 -1: X=0.88552000 Y=0.24700000 Z=0.25000000 -1: X=0.11448000 Y=0.75300000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 1.90 Z: 73.00000 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=0.74470000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.25530000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.43 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.38830000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.61170000 Y=0.00000000 Z=0.00000000 -3: X=0.38830000 Y=0.00000000 Z=0.50000000 -3: X=0.61170000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -4: X=0.09680000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.90320000 Y=0.00000000 Z=0.00000000 -4: X=0.09680000 Y=0.00000000 Z=0.50000000 -4: X=0.90320000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -5: X=0.21760000 Y=0.22990000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.78240000 Y=0.77010000 Z=0.75000000 -5: X=0.78240000 Y=0.22990000 Z=0.25000000 -5: X=0.21760000 Y=0.77010000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -6: X=0.00000000 Y=0.28130000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.71870000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.25790000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.74210000 Y=0.00000000 Z=0.00000000 -7: X=0.25790000 Y=0.00000000 Z=0.50000000 -7: X=0.74210000 Y=0.00000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.72 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000