P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 19.667136 19.667136 19.667136 90.000000 90.000000 90.000000 ATOM -1: X=0.00400000 Y=0.11870000 Z=0.30820000 MULT=24 ISPLIT= 8 -1: X=0.61870000 Y=0.49600000 Z=0.19180000 -1: X=0.00400000 Y=0.88130000 Z=0.69180000 -1: X=0.30820000 Y=0.00400000 Z=0.11870000 -1: X=0.99600000 Y=0.88130000 Z=0.30820000 -1: X=0.38130000 Y=0.49600000 Z=0.80820000 -1: X=0.50400000 Y=0.19180000 Z=0.38130000 -1: X=0.38130000 Y=0.50400000 Z=0.19180000 -1: X=0.99600000 Y=0.11870000 Z=0.69180000 -1: X=0.69180000 Y=0.99600000 Z=0.11870000 -1: X=0.61870000 Y=0.50400000 Z=0.80820000 -1: X=0.49600000 Y=0.80820000 Z=0.38130000 -1: X=0.30820000 Y=0.99600000 Z=0.88130000 -1: X=0.49600000 Y=0.19180000 Z=0.61870000 -1: X=0.69180000 Y=0.00400000 Z=0.88130000 -1: X=0.50400000 Y=0.80820000 Z=0.61870000 -1: X=0.19180000 Y=0.61870000 Z=0.49600000 -1: X=0.11870000 Y=0.30820000 Z=0.00400000 -1: X=0.80820000 Y=0.38130000 Z=0.49600000 -1: X=0.88130000 Y=0.69180000 Z=0.00400000 -1: X=0.19180000 Y=0.38130000 Z=0.50400000 -1: X=0.88130000 Y=0.30820000 Z=0.99600000 -1: X=0.80820000 Y=0.61870000 Z=0.50400000 -1: X=0.11870000 Y=0.69180000 Z=0.99600000 Ge NPT= 781 R0=.000050000 RMT= 2.27 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 -2: X=0.31890000 Y=0.31890000 Z=0.31890000 MULT= 8 ISPLIT= 4 -2: X=0.81890000 Y=0.18110000 Z=0.18110000 -2: X=0.31890000 Y=0.68110000 Z=0.68110000 -2: X=0.68110000 Y=0.68110000 Z=0.31890000 -2: X=0.18110000 Y=0.18110000 Z=0.81890000 -2: X=0.18110000 Y=0.81890000 Z=0.18110000 -2: X=0.68110000 Y=0.31890000 Z=0.68110000 -2: X=0.81890000 Y=0.81890000 Z=0.81890000 Ge NPT= 781 R0=.000050000 RMT= 2.27 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 -3: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.00000000 Y=0.25000000 Z=0.50000000 -3: X=0.75000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.75000000 Z=0.50000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.27 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.18880000 Y=0.18880000 Z=0.18880000 MULT= 8 ISPLIT= 4 -4: X=0.68880000 Y=0.31120000 Z=0.31120000 -4: X=0.18880000 Y=0.81120000 Z=0.81120000 -4: X=0.81120000 Y=0.81120000 Z=0.18880000 -4: X=0.31120000 Y=0.31120000 Z=0.68880000 -4: X=0.31120000 Y=0.68880000 Z=0.31120000 -4: X=0.81120000 Y=0.18880000 Z=0.81120000 -4: X=0.68880000 Y=0.68880000 Z=0.68880000 P NPT= 781 R0=.000100000 RMT= 1.98 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -5: X=0.50000000 Y=0.25000000 Z=0.00000000 -5: X=0.75000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.75000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.25000000 -5: X=0.00000000 Y=0.50000000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 6: X=0.50000000 Y=0.50000000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.50000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000