B LATTICE,NONEQUIV.ATOMS 6 71 Immm MODE OF CALC=RELA unit=bohr 8.139050 16.382036 30.783639 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.24900000 Z=0.35400000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75100000 Z=0.64600000 -1: X=0.00000000 Y=0.24900000 Z=0.64600000 -1: X=0.00000000 Y=0.75100000 Z=0.35400000 Pt NPT= 781 R0=.000005000 RMT= 2.39 Z: 78.00000 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=0.23900000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.76100000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.20600000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.79400000 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 -4: X=0.00000000 Y=0.00000000 Z=0.42100000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.57900000 Ge NPT= 781 R0=.000050000 RMT= 2.16 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50000000 Y=0.00000000 Z=0.07700000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.92300000 Ge NPT= 781 R0=.000050000 RMT= 2.16 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.34700000 Z=0.20000000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.65300000 Z=0.80000000 -6: X=0.00000000 Y=0.34700000 Z=0.80000000 -6: X=0.00000000 Y=0.65300000 Z=0.20000000 Ge NPT= 781 R0=.000050000 RMT= 2.16 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000