P LATTICE,NONEQUIV.ATOMS 5 31 Pmn21 MODE OF CALC=RELA unit=bohr 16.627700 14.403493 13.674436 90.000000 90.000000 90.000000 ATOM -1: X=0.25010000 Y=0.16680000 Z=0.37320000 MULT= 4 ISPLIT= 8 -1: X=0.24990000 Y=0.83320000 Z=0.87320000 -1: X=0.74990000 Y=0.16680000 Z=0.37320000 -1: X=0.75010000 Y=0.83320000 Z=0.87320000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.31230000 Z=0.88150000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.68770000 Z=0.38150000 Zn NPT= 781 R0=.000050000 RMT= 2.47 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 -3: X=0.00000000 Y=0.65730000 Z=0.00790000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.34270000 Z=0.50790000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.33180000 Z=0.49660000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.66820000 Z=0.99660000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.25350000 Y=0.16920000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.24650000 Y=0.83080000 Z=0.50000000 -5: X=0.74650000 Y=0.16920000 Z=0.00000000 -5: X=0.75350000 Y=0.83080000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.47 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000