CXY LATTICE,NONEQUIV.ATOMS 25 36 Cmc21 MODE OF CALC=RELA unit=bohr 34.402086 19.860644 18.549174 90.000000 90.000000 90.000000 ATOM -1: X=0.08750000 Y=0.07150000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.91250000 Y=0.92850000 Z=0.50000000 -1: X=0.91250000 Y=0.07150000 Z=0.00000000 -1: X=0.08750000 Y=0.92850000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 1.99 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41440000 Y=0.09270000 Z=0.00100000 MULT= 4 ISPLIT= 8 -2: X=0.58560000 Y=0.90730000 Z=0.50100000 -2: X=0.58560000 Y=0.09270000 Z=0.00100000 -2: X=0.41440000 Y=0.90730000 Z=0.50100000 Sn NPT= 781 R0=.000010000 RMT= 1.99 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17260000 Y=0.33400000 Z=0.00400000 MULT= 4 ISPLIT= 8 -3: X=0.82740000 Y=0.66600000 Z=0.50400000 -3: X=0.82740000 Y=0.33400000 Z=0.00400000 -3: X=0.17260000 Y=0.66600000 Z=0.50400000 Sn NPT= 781 R0=.000010000 RMT= 1.99 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24900000 Y=0.08200000 Z=0.00700000 MULT= 4 ISPLIT= 8 -4: X=0.75100000 Y=0.91800000 Z=0.50700000 -4: X=0.75100000 Y=0.08200000 Z=0.00700000 -4: X=0.24900000 Y=0.91800000 Z=0.50700000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.16400000 Z=0.51000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.83600000 Z=0.01000000 Li NPT= 781 R0=.000100000 RMT= 1.52 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 -6: X=0.00000000 Y=0.03200000 Z=0.29300000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.96800000 Z=0.79300000 Li NPT= 781 R0=.000100000 RMT= 1.52 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 -7: X=0.18200000 Y=0.48100000 Z=0.27900000 MULT= 4 ISPLIT= 8 -7: X=0.81800000 Y=0.51900000 Z=0.77900000 -7: X=0.81800000 Y=0.48100000 Z=0.27900000 -7: X=0.18200000 Y=0.51900000 Z=0.77900000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.33100000 Z=0.19000000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.66900000 Z=0.69000000 Zn NPT= 781 R0=.000050000 RMT= 1.98 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.33300000 Y=0.33100000 Z=0.19300000 MULT= 4 ISPLIT= 8 -9: X=0.66700000 Y=0.66900000 Z=0.69300000 -9: X=0.66700000 Y=0.33100000 Z=0.19300000 -9: X=0.33300000 Y=0.66900000 Z=0.69300000 Zn NPT= 781 R0=.000050000 RMT= 1.98 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.66900000 Z=0.28300000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.33100000 Z=0.78300000 Sn NPT= 781 R0=.000010000 RMT= 1.99 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 -11: X=0.16800000 Y=0.16800000 Z=0.28100000 MULT= 4 ISPLIT= 8 -11: X=0.83200000 Y=0.83200000 Z=0.78100000 -11: X=0.83200000 Y=0.16800000 Z=0.28100000 -11: X=0.16800000 Y=0.83200000 Z=0.78100000 Sn NPT= 781 R0=.000010000 RMT= 1.99 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.15900000 Z=0.89200000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.84100000 Z=0.39200000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -13: X=0.08340000 Y=0.07800000 Z=0.37900000 MULT= 4 ISPLIT= 8 -13: X=0.91660000 Y=0.92200000 Z=0.87900000 -13: X=0.91660000 Y=0.07800000 Z=0.37900000 -13: X=0.08340000 Y=0.92200000 Z=0.87900000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -14: X=0.00000000 Y=0.33600000 Z=0.39500000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.66400000 Z=0.89500000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -15: X=0.41750000 Y=0.08000000 Z=0.38900000 MULT= 4 ISPLIT= 8 -15: X=0.58250000 Y=0.92000000 Z=0.88900000 -15: X=0.58250000 Y=0.08000000 Z=0.38900000 -15: X=0.41750000 Y=0.92000000 Z=0.88900000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -16: X=0.25100000 Y=0.08500000 Z=0.38100000 MULT= 4 ISPLIT= 8 -16: X=0.74900000 Y=0.91500000 Z=0.88100000 -16: X=0.74900000 Y=0.08500000 Z=0.38100000 -16: X=0.25100000 Y=0.91500000 Z=0.88100000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -17: X=0.16510000 Y=0.33000000 Z=0.39200000 MULT= 4 ISPLIT= 8 -17: X=0.83490000 Y=0.67000000 Z=0.89200000 -17: X=0.83490000 Y=0.33000000 Z=0.39200000 -17: X=0.16510000 Y=0.67000000 Z=0.89200000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -18: X=0.33500000 Y=0.32900000 Z=0.39700000 MULT= 4 ISPLIT= 8 -18: X=0.66500000 Y=0.67100000 Z=0.89700000 -18: X=0.66500000 Y=0.32900000 Z=0.39700000 -18: X=0.33500000 Y=0.67100000 Z=0.89700000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -19: X=0.00000000 Y=0.00700000 Z=0.10800000 MULT= 2 ISPLIT= 8 -19: X=0.00000000 Y=0.99300000 Z=0.60800000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -20: X=0.00000000 Y=0.52000000 Z=0.13500000 MULT= 2 ISPLIT= 8 -20: X=0.00000000 Y=0.48000000 Z=0.63500000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -21: X=0.09180000 Y=0.24100000 Z=0.12800000 MULT= 4 ISPLIT= 8 -21: X=0.90820000 Y=0.75900000 Z=0.62800000 -21: X=0.90820000 Y=0.24100000 Z=0.12800000 -21: X=0.09180000 Y=0.75900000 Z=0.62800000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -22: X=0.42270000 Y=0.23800000 Z=0.14100000 MULT= 4 ISPLIT= 8 -22: X=0.57730000 Y=0.76200000 Z=0.64100000 -22: X=0.57730000 Y=0.23800000 Z=0.14100000 -22: X=0.42270000 Y=0.76200000 Z=0.64100000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -23: X=0.16480000 Y=0.01400000 Z=0.13900000 MULT= 4 ISPLIT= 8 -23: X=0.83520000 Y=0.98600000 Z=0.63900000 -23: X=0.83520000 Y=0.01400000 Z=0.13900000 -23: X=0.16480000 Y=0.98600000 Z=0.63900000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -24: X=0.23890000 Y=0.25100000 Z=0.14700000 MULT= 4 ISPLIT= 8 -24: X=0.76110000 Y=0.74900000 Z=0.64700000 -24: X=0.76110000 Y=0.25100000 Z=0.14700000 -24: X=0.23890000 Y=0.74900000 Z=0.64700000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -25: X=0.33470000 Y=0.00000000 Z=0.10000000 MULT= 4 ISPLIT= 8 -25: X=0.66530000 Y=0.00000000 Z=0.60000000 -25: X=0.66530000 Y=0.00000000 Z=0.10000000 -25: X=0.33470000 Y=0.00000000 Z=0.60000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000