CXY LATTICE,NONEQUIV.ATOMS 13 63 Cmcm MODE OF CALC=RELA unit=bohr 8.818407 32.237216 59.751251 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.26941000 Z=0.20527000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.73059000 Z=0.79473000 -1: X=0.00000000 Y=0.26941000 Z=0.29473000 -1: X=0.00000000 Y=0.73059000 Z=0.70527000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.10928000 Z=0.17396000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.89072000 Z=0.82604000 -2: X=0.00000000 Y=0.10928000 Z=0.32604000 -2: X=0.00000000 Y=0.89072000 Z=0.67396000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.01115000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.98885000 Z=0.75000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.22094000 Z=0.56469000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.77906000 Z=0.43531000 -4: X=0.00000000 Y=0.22094000 Z=0.93531000 -4: X=0.00000000 Y=0.77906000 Z=0.06469000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.06765000 Z=0.60781000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.93235000 Z=0.39219000 -5: X=0.00000000 Y=0.06765000 Z=0.89219000 -5: X=0.00000000 Y=0.93235000 Z=0.10781000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.04525000 Z=0.03806000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.95475000 Z=0.96194000 -6: X=0.00000000 Y=0.04525000 Z=0.46194000 -6: X=0.00000000 Y=0.95475000 Z=0.53806000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.64948000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.35052000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.45503000 Z=0.18313000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.54497000 Z=0.81687000 -8: X=0.00000000 Y=0.45503000 Z=0.31687000 -8: X=0.00000000 Y=0.54497000 Z=0.68313000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.60251000 Z=0.09947000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.39749000 Z=0.90053000 -9: X=0.00000000 Y=0.60251000 Z=0.40053000 -9: X=0.00000000 Y=0.39749000 Z=0.59947000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.40415000 Z=0.03043000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.59585000 Z=0.96957000 -10: X=0.00000000 Y=0.40415000 Z=0.46957000 -10: X=0.00000000 Y=0.59585000 Z=0.53043000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.84110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.15890000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.16 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.20920000 Z=0.02710000 MULT= 4 ISPLIT= 8 -12: X=0.00000000 Y=0.79080000 Z=0.97290000 -12: X=0.00000000 Y=0.20920000 Z=0.47290000 -12: X=0.00000000 Y=0.79080000 Z=0.52710000 Li NPT= 781 R0=.000100000 RMT= 2.16 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.28760000 Z=0.11260000 MULT= 4 ISPLIT= 8 -13: X=0.00000000 Y=0.71240000 Z=0.88740000 -13: X=0.00000000 Y=0.28760000 Z=0.38740000 -13: X=0.00000000 Y=0.71240000 Z=0.61260000 Li NPT= 781 R0=.000100000 RMT= 2.16 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000