R LATTICE,NONEQUIV.ATOMS 9 160 R3m MODE OF CALC=RELA unit=bohr 28.409765 28.409765 31.203154 90.000000 90.000000120.000000 ATOM -1: X=0.53600000 Y=0.53600000 Z=0.53600000 MULT= 1 ISPLIT= 4 Cd NPT= 781 R0=.000010000 RMT= 2.48 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63968000 Y=0.93052000 Z=0.63968000 MULT= 3 ISPLIT= 8 -2: X=0.93052000 Y=0.63968000 Z=0.63968000 -2: X=0.63968000 Y=0.63968000 Z=0.93052000 Cd NPT= 781 R0=.000010000 RMT= 2.48 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.75227000 Y=0.29979000 Z=0.75227000 MULT= 3 ISPLIT= 8 -3: X=0.29979000 Y=0.75227000 Z=0.75227000 -3: X=0.75227000 Y=0.75227000 Z=0.29979000 Sn NPT= 781 R0=.000010000 RMT= 2.42 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.69189000 Y=0.69189000 Z=0.69189000 MULT= 1 ISPLIT= 4 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.57222000 Y=0.28735000 Z=0.57222000 MULT= 3 ISPLIT= 8 -5: X=0.28735000 Y=0.57222000 Z=0.57222000 -5: X=0.57222000 Y=0.57222000 Z=0.28735000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.80629000 Y=0.07385000 Z=0.80629000 MULT= 3 ISPLIT= 8 -6: X=0.07385000 Y=0.80629000 Z=0.80629000 -6: X=0.80629000 Y=0.80629000 Z=0.07385000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.39689000 Y=0.68582000 Z=0.96640000 MULT= 6 ISPLIT= 8 -7: X=0.68582000 Y=0.96640000 Z=0.39689000 -7: X=0.39689000 Y=0.96640000 Z=0.68582000 -7: X=0.96640000 Y=0.39689000 Z=0.68582000 -7: X=0.96640000 Y=0.68582000 Z=0.39689000 -7: X=0.68582000 Y=0.39689000 Z=0.96640000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01800000 Y=0.57069000 Z=0.01800000 MULT= 3 ISPLIT= 8 -8: X=0.57069000 Y=0.01800000 Z=0.01800000 -8: X=0.01800000 Y=0.01800000 Z=0.57069000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.33540000 Y=0.79351000 Z=0.33540000 MULT= 3 ISPLIT= 8 -9: X=0.79351000 Y=0.33540000 Z=0.33540000 -9: X=0.33540000 Y=0.33540000 Z=0.79351000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000