CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 8.609592 32.246287 14.148380 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.37414000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.62586000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.72474000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.27526000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.18479000 Z=0.05000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.81521000 Z=0.95000000 -3: X=0.00000000 Y=0.18479000 Z=0.45000000 -3: X=0.00000000 Y=0.81521000 Z=0.55000000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 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=0.56818000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.43182000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.45 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000