P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.630714 7.630714 16.811004 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.63870000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.36130000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 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=0.25000000 Y=0.25000000 Z=0.16460000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.83540000 P NPT= 781 R0=.000100000 RMT= 2.00000 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=15 -4: X=0.25000000 Y=0.75000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000