R LATTICE,NONEQUIV.ATOMS 9 160 R3m MODE OF CALC=RELA unit=bohr 7.275446 7.275446 87.437627 90.000000 90.000000120.000000 ATOM -1: X=0.89400000 Y=0.89400000 Z=0.89400000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=.000010000 RMT= 2.48 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07900000 Y=0.07900000 Z=0.07900000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=.000010000 RMT= 2.48 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30900000 Y=0.30900000 Z=0.30900000 MULT= 1 ISPLIT= 4 Zn NPT= 781 R0=.000050000 RMT= 2.39 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=0.47900000 Y=0.47900000 Z=0.47900000 MULT= 1 ISPLIT= 4 Zn NPT= 781 R0=.000050000 RMT= 2.39 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 -5: X=0.99500000 Y=0.99500000 Z=0.99500000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.53100000 Y=0.53100000 Z=0.53100000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.39300000 Y=0.39300000 Z=0.39300000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25600000 Y=0.25600000 Z=0.25600000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13200000 Y=0.13200000 Z=0.13200000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000