B LATTICE,NONEQUIV.ATOMS 6 71 Immm MODE OF CALC=RELA unit=bohr 8.144342 18.046885 24.282981 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.00000000 Z=0.30000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.70000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=.000050000 RMT= 2.36 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 -4: X=0.00000000 Y=0.19100000 Z=0.50000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.80900000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.36800000 Z=0.34200000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.63200000 Z=0.65800000 -5: X=0.00000000 Y=0.36800000 Z=0.65800000 -5: X=0.00000000 Y=0.63200000 Z=0.34200000 Ga NPT= 781 R0=.000050000 RMT= 2.36 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=0.00000000 Y=0.27900000 Z=0.14300000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.72100000 Z=0.85700000 -6: X=0.00000000 Y=0.27900000 Z=0.85700000 -6: X=0.00000000 Y=0.72100000 Z=0.14300000 Ga NPT= 781 R0=.000050000 RMT= 2.36 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000