R LATTICE,NONEQUIV.ATOMS 8 146 R3 MODE OF CALC=RELA unit=bohr 20.535654 20.535654 13.796887 90.000000 90.000000120.000000 ATOM -1: X=0.34679000 Y=0.93346000 Z=0.80579000 MULT= 3 ISPLIT= 8 -1: X=0.93346000 Y=0.80579000 Z=0.34679000 -1: X=0.80579000 Y=0.34679000 Z=0.93346000 Sb NPT= 781 R0=.000010000 RMT= 1.94 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36329000 Y=0.49369000 Z=0.97516000 MULT= 3 ISPLIT= 8 -2: X=0.49369000 Y=0.97516000 Z=0.36329000 -2: X=0.97516000 Y=0.36329000 Z=0.49369000 Zn NPT= 781 R0=.000050000 RMT= 1.97 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 -3: X=0.01170000 Y=0.01170000 Z=0.01170000 MULT= 1 ISPLIT= 4 Zn NPT= 781 R0=.000050000 RMT= 1.97 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 -4: X=0.49300000 Y=0.49300000 Z=0.49300000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.46750000 Y=0.26520000 Z=0.83940000 MULT= 3 ISPLIT= 8 -5: X=0.26520000 Y=0.83940000 Z=0.46750000 -5: X=0.83940000 Y=0.46750000 Z=0.26520000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.67800000 Y=0.01489000 Z=0.88260000 MULT= 3 ISPLIT= 8 -6: X=0.01489000 Y=0.88260000 Z=0.67800000 -6: X=0.88260000 Y=0.67800000 Z=0.01489000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -7: X=0.27160000 Y=0.61149000 Z=0.74760000 MULT= 3 ISPLIT= 8 -7: X=0.61149000 Y=0.74760000 Z=0.27160000 -7: X=0.74760000 Y=0.27160000 Z=0.61149000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -8: X=0.34410000 Y=0.03450000 Z=0.10410000 MULT= 3 ISPLIT= 8 -8: X=0.03450000 Y=0.10410000 Z=0.34410000 -8: X=0.10410000 Y=0.34410000 Z=0.03450000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000