CXY LATTICE,NONEQUIV.ATOMS 5 36 Cmc21 MODE OF CALC=RELA unit=bohr 7.201746 36.018180 11.704964 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33300000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.66700000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.11230000 Z=0.05050000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.88770000 Z=0.55050000 Ga NPT= 781 R0=.000050000 RMT= 2.25 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 -3: X=0.00000000 Y=0.22170000 Z=0.24660000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.77830000 Z=0.74660000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.56380000 Z=0.21640000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.43620000 Z=0.71640000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.10310000 Z=0.69240000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.89690000 Z=0.19240000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000