P LATTICE,NONEQUIV.ATOMS 3 58 Pnnm MODE OF CALC=RELA unit=bohr 11.058677 27.336778 7.713862 90.000000 90.000000 90.000000 ATOM -1: X=0.02080000 Y=0.18650000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.97920000 Y=0.81350000 Z=0.00000000 -1: X=0.47920000 Y=0.68650000 Z=0.50000000 -1: X=0.52080000 Y=0.31350000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.15 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 -2: X=0.24500000 Y=0.34370000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.75500000 Y=0.65630000 Z=0.00000000 -2: X=0.25500000 Y=0.84370000 Z=0.50000000 -2: X=0.74500000 Y=0.15630000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.26360000 Y=0.07200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.73640000 Y=0.92800000 Z=0.00000000 -3: X=0.23640000 Y=0.57200000 Z=0.50000000 -3: X=0.76360000 Y=0.42800000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.95 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000