P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 20.592346 11.655831 9.571463 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.81 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22800000 Y=0.25000000 Z=0.50700000 MULT= 4 ISPLIT= 8 -2: X=0.77200000 Y=0.75000000 Z=0.49300000 -2: X=0.72800000 Y=0.25000000 Z=0.99300000 -2: X=0.27200000 Y=0.75000000 Z=0.00700000 In NPT= 781 R0=.000010000 RMT= 2.17 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.41300000 Y=0.25000000 Z=0.05700000 MULT= 4 ISPLIT= 8 -3: X=0.58700000 Y=0.75000000 Z=0.94300000 -3: X=0.91300000 Y=0.25000000 Z=0.44300000 -3: X=0.08700000 Y=0.75000000 Z=0.55700000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.40600000 Y=0.25000000 Z=0.71300000 MULT= 4 ISPLIT= 8 -4: X=0.59400000 Y=0.75000000 Z=0.28700000 -4: X=0.90600000 Y=0.25000000 Z=0.78700000 -4: X=0.09400000 Y=0.75000000 Z=0.21300000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05900000 Y=0.25000000 Z=0.29000000 MULT= 4 ISPLIT= 8 -5: X=0.94100000 Y=0.75000000 Z=0.71000000 -5: X=0.55900000 Y=0.25000000 Z=0.21000000 -5: X=0.44100000 Y=0.75000000 Z=0.79000000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33300000 Y=0.03200000 Z=0.22600000 MULT= 8 ISPLIT= 8 -6: X=0.66700000 Y=0.96800000 Z=0.77400000 -6: X=0.83300000 Y=0.03200000 Z=0.27400000 -6: X=0.16700000 Y=0.96800000 Z=0.72600000 -6: X=0.16700000 Y=0.53200000 Z=0.72600000 -6: X=0.83300000 Y=0.46800000 Z=0.27400000 -6: X=0.66700000 Y=0.53200000 Z=0.77400000 -6: X=0.33300000 Y=0.46800000 Z=0.22600000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000