P LATTICE,NONEQUIV.ATOMS 6 14 P21/n MODE OF CALC=RELA unit=bohr 23.648222 9.566739 9.424631 90.000000 90.000000105.667000 ATOM -1: X=0.33123000 Y=0.32358000 Z=0.19169000 MULT= 4 ISPLIT= 8 -1: X=0.66877000 Y=0.67642000 Z=0.80831000 -1: X=0.16877000 Y=0.17642000 Z=0.69169000 -1: X=0.83123000 Y=0.82358000 Z=0.30831000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07025000 Y=0.10833000 Z=0.25594000 MULT= 4 ISPLIT= 8 -2: X=0.92975000 Y=0.89167000 Z=0.74406000 -2: X=0.42975000 Y=0.39167000 Z=0.75594000 -2: X=0.57025000 Y=0.60833000 Z=0.24406000 Ga NPT= 781 R0=.000050000 RMT= 1.68 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 -3: X=0.51144000 Y=0.23454000 Z=0.56200000 MULT= 4 ISPLIT= 8 -3: X=0.48856000 Y=0.76546000 Z=0.43800000 -3: X=0.98856000 Y=0.26546000 Z=0.06200000 -3: X=0.01144000 Y=0.73454000 Z=0.93800000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15693000 Y=0.45943000 Z=0.38040000 MULT= 4 ISPLIT= 8 -4: X=0.84307000 Y=0.54057000 Z=0.61960000 -4: X=0.34307000 Y=0.04057000 Z=0.88040000 -4: X=0.65693000 Y=0.95943000 Z=0.11960000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -5: X=0.42943000 Y=0.11803000 Z=0.06550000 MULT= 4 ISPLIT= 8 -5: X=0.57057000 Y=0.88197000 Z=0.93450000 -5: X=0.07057000 Y=0.38197000 Z=0.56550000 -5: X=0.92943000 Y=0.61803000 Z=0.43450000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.20071000 Y=0.07391000 Z=0.07650000 MULT= 4 ISPLIT= 8 -6: X=0.79929000 Y=0.92609000 Z=0.92350000 -6: X=0.29929000 Y=0.42609000 Z=0.57650000 -6: X=0.70071000 Y=0.57391000 Z=0.42350000 O NPT= 781 R0=.000100000 RMT= 1.31 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000