CXY LATTICE,NONEQUIV.ATOMS 6 64 Cmca MODE OF CALC=RELA unit=bohr 23.517831 28.805284 11.776206 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.17486000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.82514000 Z=0.75000000 -1: X=0.25000000 Y=0.67486000 Z=0.25000000 -1: X=0.75000000 Y=0.32514000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.32729000 Z=0.21959000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.67271000 Z=0.78041000 -2: X=0.00000000 Y=0.82729000 Z=0.28041000 -2: X=0.00000000 Y=0.17271000 Z=0.71959000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.40696000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.59304000 Z=0.75000000 -3: X=0.25000000 Y=0.90696000 Z=0.25000000 -3: X=0.75000000 Y=0.09304000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.09336000 Z=0.21241000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.90664000 Z=0.78759000 -4: X=0.00000000 Y=0.59336000 Z=0.28759000 -4: X=0.00000000 Y=0.40664000 Z=0.71241000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.13183000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.86817000 Y=0.00000000 Z=0.00000000 -5: X=0.13183000 Y=0.50000000 Z=0.50000000 -5: X=0.86817000 Y=0.50000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.39 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.37300000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.62700000 Y=0.00000000 Z=0.00000000 -6: X=0.37300000 Y=0.50000000 Z=0.50000000 -6: X=0.62700000 Y=0.50000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.08 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000