P LATTICE,NONEQUIV.ATOMS 8 117 P-4b2 MODE OF CALC=RELA unit=bohr 21.372803 21.372803 8.749432 90.000000 90.000000 90.000000 ATOM -1: X=0.16240000 Y=0.66240000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.66240000 Y=0.83760000 Z=0.50000000 -1: X=0.33760000 Y=0.16240000 Z=0.50000000 -1: X=0.83760000 Y=0.33760000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.29 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.49 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63550000 Y=0.13550000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.13550000 Y=0.36450000 Z=0.50000000 -3: X=0.86450000 Y=0.63550000 Z=0.50000000 -3: X=0.36450000 Y=0.86450000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.49 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31440000 Y=0.42930000 Z=0.01000000 MULT= 8 ISPLIT= 8 -4: X=0.42930000 Y=0.68560000 Z=0.99000000 -4: X=0.18560000 Y=0.92930000 Z=0.01000000 -4: X=0.68560000 Y=0.57070000 Z=0.01000000 -4: X=0.92930000 Y=0.81440000 Z=0.99000000 -4: X=0.57070000 Y=0.31440000 Z=0.99000000 -4: X=0.81440000 Y=0.07070000 Z=0.01000000 -4: X=0.07070000 Y=0.18560000 Z=0.99000000 Ge NPT= 781 R0=.000050000 RMT= 1.49 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=0.11700000 Y=0.49700000 Z=0.24400000 MULT= 8 ISPLIT= 8 -5: X=0.49700000 Y=0.88300000 Z=0.75600000 -5: X=0.38300000 Y=0.99700000 Z=0.24400000 -5: X=0.88300000 Y=0.50300000 Z=0.24400000 -5: X=0.99700000 Y=0.61700000 Z=0.75600000 -5: X=0.50300000 Y=0.11700000 Z=0.75600000 -5: X=0.61700000 Y=0.00300000 Z=0.24400000 -5: X=0.00300000 Y=0.38300000 Z=0.75600000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03400000 Y=0.27700000 Z=0.21200000 MULT= 8 ISPLIT= 8 -6: X=0.27700000 Y=0.96600000 Z=0.78800000 -6: X=0.46600000 Y=0.77700000 Z=0.21200000 -6: X=0.96600000 Y=0.72300000 Z=0.21200000 -6: X=0.77700000 Y=0.53400000 Z=0.78800000 -6: X=0.72300000 Y=0.03400000 Z=0.78800000 -6: X=0.53400000 Y=0.22300000 Z=0.21200000 -6: X=0.22300000 Y=0.46600000 Z=0.78800000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.27100000 Y=0.32600000 Z=0.26900000 MULT= 8 ISPLIT= 8 -7: X=0.32600000 Y=0.72900000 Z=0.73100000 -7: X=0.22900000 Y=0.82600000 Z=0.26900000 -7: X=0.72900000 Y=0.67400000 Z=0.26900000 -7: X=0.82600000 Y=0.77100000 Z=0.73100000 -7: X=0.67400000 Y=0.27100000 Z=0.73100000 -7: X=0.77100000 Y=0.17400000 Z=0.26900000 -7: X=0.17400000 Y=0.22900000 Z=0.73100000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.13800000 Y=0.06200000 Z=0.15700000 MULT= 8 ISPLIT= 8 -8: X=0.06200000 Y=0.86200000 Z=0.84300000 -8: X=0.36200000 Y=0.56200000 Z=0.15700000 -8: X=0.86200000 Y=0.93800000 Z=0.15700000 -8: X=0.56200000 Y=0.63800000 Z=0.84300000 -8: X=0.93800000 Y=0.13800000 Z=0.84300000 -8: X=0.63800000 Y=0.43800000 Z=0.15700000 -8: X=0.43800000 Y=0.36200000 Z=0.84300000 O NPT= 781 R0=.000100000 RMT= 1.35 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000