P LATTICE,NONEQUIV.ATOMS 6 113 P-421m MODE OF CALC=RELA unit=bohr 17.697852 17.697852 11.513723 90.000000 90.000000 90.000000 ATOM -1: X=0.15590000 Y=0.65590000 Z=0.49210000 MULT= 4 ISPLIT=15 -1: X=0.65590000 Y=0.84410000 Z=0.50790000 -1: X=0.84410000 Y=0.34410000 Z=0.49210000 -1: X=0.34410000 Y=0.15590000 Z=0.50790000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 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=0.62640000 Y=0.12640000 Z=0.91470000 MULT= 4 ISPLIT=15 -3: X=0.12640000 Y=0.37360000 Z=0.08530000 -3: X=0.37360000 Y=0.87360000 Z=0.91470000 -3: X=0.87360000 Y=0.62640000 Z=0.08530000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.63110000 Y=0.13110000 Z=0.28070000 MULT= 4 ISPLIT=15 -4: X=0.13110000 Y=0.36890000 Z=0.71930000 -4: X=0.36890000 Y=0.86890000 Z=0.28070000 -4: X=0.86890000 Y=0.63110000 Z=0.71930000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.06600000 Y=0.16800000 Z=0.25680000 MULT= 8 ISPLIT=15 -5: X=0.16800000 Y=0.93400000 Z=0.74320000 -5: X=0.56600000 Y=0.33200000 Z=0.74320000 -5: X=0.93400000 Y=0.83200000 Z=0.25680000 -5: X=0.33200000 Y=0.43400000 Z=0.25680000 -5: X=0.83200000 Y=0.06600000 Z=0.74320000 -5: X=0.43400000 Y=0.66800000 Z=0.74320000 -5: X=0.66800000 Y=0.56600000 Z=0.25680000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.50000000 Z=0.23360000 MULT= 2 ISPLIT=15 -6: X=0.50000000 Y=0.00000000 Z=0.76640000 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