P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 21.590121 21.590121 21.590121 90.000000 90.000000 90.000000 ATOM -1: X=0.40031000 Y=0.40031000 Z=0.40031000 MULT= 8 ISPLIT= 4 -1: X=0.59969000 Y=0.59969000 Z=0.59969000 -1: X=0.09969000 Y=0.59969000 Z=0.90031000 -1: X=0.90031000 Y=0.40031000 Z=0.09969000 -1: X=0.90031000 Y=0.09969000 Z=0.59969000 -1: X=0.09969000 Y=0.90031000 Z=0.40031000 -1: X=0.59969000 Y=0.90031000 Z=0.09969000 -1: X=0.40031000 Y=0.09969000 Z=0.90031000 Ge NPT= 781 R0=.000050000 RMT= 2.29 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.27713000 Y=0.27713000 Z=0.27713000 MULT= 8 ISPLIT= 4 -2: X=0.72287000 Y=0.72287000 Z=0.72287000 -2: X=0.22287000 Y=0.72287000 Z=0.77713000 -2: X=0.77713000 Y=0.27713000 Z=0.22287000 -2: X=0.77713000 Y=0.22287000 Z=0.72287000 -2: X=0.22287000 Y=0.77713000 Z=0.27713000 -2: X=0.72287000 Y=0.77713000 Z=0.22287000 -2: X=0.27713000 Y=0.22287000 Z=0.77713000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.03673000 Y=0.06546000 Z=0.27576000 MULT=24 ISPLIT= 8 -3: X=0.96327000 Y=0.93454000 Z=0.72424000 -3: X=0.46327000 Y=0.93454000 Z=0.77576000 -3: X=0.53673000 Y=0.06546000 Z=0.22424000 -3: X=0.53673000 Y=0.43454000 Z=0.72424000 -3: X=0.46327000 Y=0.56546000 Z=0.27576000 -3: X=0.27576000 Y=0.03673000 Z=0.06546000 -3: X=0.72424000 Y=0.96327000 Z=0.93454000 -3: X=0.96327000 Y=0.56546000 Z=0.22424000 -3: X=0.03673000 Y=0.43454000 Z=0.77576000 -3: X=0.22424000 Y=0.96327000 Z=0.56546000 -3: X=0.77576000 Y=0.03673000 Z=0.43454000 -3: X=0.77576000 Y=0.46327000 Z=0.93454000 -3: X=0.22424000 Y=0.53673000 Z=0.06546000 -3: X=0.72424000 Y=0.53673000 Z=0.43454000 -3: X=0.27576000 Y=0.46327000 Z=0.56546000 -3: X=0.06546000 Y=0.27576000 Z=0.03673000 -3: X=0.93454000 Y=0.72424000 Z=0.96327000 -3: X=0.43454000 Y=0.72424000 Z=0.53673000 -3: X=0.56546000 Y=0.27576000 Z=0.46327000 -3: X=0.56546000 Y=0.22424000 Z=0.96327000 -3: X=0.43454000 Y=0.77576000 Z=0.03673000 -3: X=0.93454000 Y=0.77576000 Z=0.46327000 -3: X=0.06546000 Y=0.22424000 Z=0.53673000 Ga NPT= 781 R0=.000050000 RMT= 2.29 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=0.08012000 Y=0.25498000 Z=0.33475000 MULT=24 ISPLIT= 8 -4: X=0.91988000 Y=0.74502000 Z=0.66525000 -4: X=0.41988000 Y=0.74502000 Z=0.83475000 -4: X=0.58012000 Y=0.25498000 Z=0.16525000 -4: X=0.58012000 Y=0.24502000 Z=0.66525000 -4: X=0.41988000 Y=0.75498000 Z=0.33475000 -4: X=0.33475000 Y=0.08012000 Z=0.25498000 -4: X=0.66525000 Y=0.91988000 Z=0.74502000 -4: X=0.91988000 Y=0.75498000 Z=0.16525000 -4: X=0.08012000 Y=0.24502000 Z=0.83475000 -4: X=0.16525000 Y=0.91988000 Z=0.75498000 -4: X=0.83475000 Y=0.08012000 Z=0.24502000 -4: X=0.83475000 Y=0.41988000 Z=0.74502000 -4: X=0.16525000 Y=0.58012000 Z=0.25498000 -4: X=0.66525000 Y=0.58012000 Z=0.24502000 -4: X=0.33475000 Y=0.41988000 Z=0.75498000 -4: X=0.25498000 Y=0.33475000 Z=0.08012000 -4: X=0.74502000 Y=0.66525000 Z=0.91988000 -4: X=0.24502000 Y=0.66525000 Z=0.58012000 -4: X=0.75498000 Y=0.33475000 Z=0.41988000 -4: X=0.75498000 Y=0.16525000 Z=0.91988000 -4: X=0.24502000 Y=0.83475000 Z=0.08012000 -4: X=0.74502000 Y=0.83475000 Z=0.41988000 -4: X=0.25498000 Y=0.16525000 Z=0.58012000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.07980000 Y=0.07980000 Z=0.07980000 MULT= 8 ISPLIT= 4 -5: X=0.92020000 Y=0.92020000 Z=0.92020000 -5: X=0.42020000 Y=0.92020000 Z=0.57980000 -5: X=0.57980000 Y=0.07980000 Z=0.42020000 -5: X=0.57980000 Y=0.42020000 Z=0.92020000 -5: X=0.42020000 Y=0.57980000 Z=0.07980000 -5: X=0.92020000 Y=0.57980000 Z=0.42020000 -5: X=0.07980000 Y=0.42020000 Z=0.57980000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503