CXY LATTICE,NONEQUIV.ATOMS 5 65 Cmmm MODE OF CALC=RELA unit=bohr 14.059562 15.176391 7.460639 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.31 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=0.00000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.31 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.25000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22500000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -5: X=0.77500000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000