P LATTICE,NONEQUIV.ATOMS 4 218 P-43n MODE OF CALC=RELA unit=bohr 24.645808 24.645808 24.645808 90.000000 90.000000 90.000000 ATOM -1: X=0.33167000 Y=0.33167000 Z=0.33167000 MULT= 8 ISPLIT= 4 -1: X=0.83167000 Y=0.16833000 Z=0.16833000 -1: X=0.33167000 Y=0.66833000 Z=0.66833000 -1: X=0.66833000 Y=0.66833000 Z=0.33167000 -1: X=0.16833000 Y=0.16833000 Z=0.83167000 -1: X=0.16833000 Y=0.83167000 Z=0.16833000 -1: X=0.66833000 Y=0.33167000 Z=0.66833000 -1: X=0.83167000 Y=0.83167000 Z=0.83167000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.06361000 Y=0.14102000 Z=0.33548000 MULT=24 ISPLIT= 8 -2: X=0.64102000 Y=0.43639000 Z=0.16452000 -2: X=0.06361000 Y=0.85898000 Z=0.66452000 -2: X=0.33548000 Y=0.06361000 Z=0.14102000 -2: X=0.93639000 Y=0.85898000 Z=0.33548000 -2: X=0.35898000 Y=0.43639000 Z=0.83548000 -2: X=0.56361000 Y=0.16452000 Z=0.35898000 -2: X=0.35898000 Y=0.56361000 Z=0.16452000 -2: X=0.93639000 Y=0.14102000 Z=0.66452000 -2: X=0.66452000 Y=0.93639000 Z=0.14102000 -2: X=0.64102000 Y=0.56361000 Z=0.83548000 -2: X=0.43639000 Y=0.83548000 Z=0.35898000 -2: X=0.33548000 Y=0.93639000 Z=0.85898000 -2: X=0.43639000 Y=0.16452000 Z=0.64102000 -2: X=0.66452000 Y=0.06361000 Z=0.85898000 -2: X=0.56361000 Y=0.83548000 Z=0.64102000 -2: X=0.16452000 Y=0.64102000 Z=0.43639000 -2: X=0.14102000 Y=0.33548000 Z=0.06361000 -2: X=0.83548000 Y=0.35898000 Z=0.43639000 -2: X=0.85898000 Y=0.66452000 Z=0.06361000 -2: X=0.16452000 Y=0.35898000 Z=0.56361000 -2: X=0.85898000 Y=0.33548000 Z=0.93639000 -2: X=0.83548000 Y=0.64102000 Z=0.56361000 -2: X=0.14102000 Y=0.66452000 Z=0.93639000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06550000 Y=0.06550000 Z=0.06550000 MULT= 8 ISPLIT= 4 -3: X=0.56550000 Y=0.43450000 Z=0.43450000 -3: X=0.06550000 Y=0.93450000 Z=0.93450000 -3: X=0.93450000 Y=0.93450000 Z=0.06550000 -3: X=0.43450000 Y=0.43450000 Z=0.56550000 -3: X=0.43450000 Y=0.56550000 Z=0.43450000 -3: X=0.93450000 Y=0.06550000 Z=0.93450000 -3: X=0.56550000 Y=0.56550000 Z=0.56550000 Si NPT= 781 R0=.000100000 RMT= 2.27 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.06028000 Y=0.42870000 Z=0.31490000 MULT=24 ISPLIT= 8 -4: X=0.92870000 Y=0.43972000 Z=0.18510000 -4: X=0.06028000 Y=0.57130000 Z=0.68510000 -4: X=0.31490000 Y=0.06028000 Z=0.42870000 -4: X=0.93972000 Y=0.57130000 Z=0.31490000 -4: X=0.07130000 Y=0.43972000 Z=0.81490000 -4: X=0.56028000 Y=0.18510000 Z=0.07130000 -4: X=0.07130000 Y=0.56028000 Z=0.18510000 -4: X=0.93972000 Y=0.42870000 Z=0.68510000 -4: X=0.68510000 Y=0.93972000 Z=0.42870000 -4: X=0.92870000 Y=0.56028000 Z=0.81490000 -4: X=0.43972000 Y=0.81490000 Z=0.07130000 -4: X=0.31490000 Y=0.93972000 Z=0.57130000 -4: X=0.43972000 Y=0.18510000 Z=0.92870000 -4: X=0.68510000 Y=0.06028000 Z=0.57130000 -4: X=0.56028000 Y=0.81490000 Z=0.92870000 -4: X=0.18510000 Y=0.92870000 Z=0.43972000 -4: X=0.42870000 Y=0.31490000 Z=0.06028000 -4: X=0.81490000 Y=0.07130000 Z=0.43972000 -4: X=0.57130000 Y=0.68510000 Z=0.06028000 -4: X=0.18510000 Y=0.07130000 Z=0.56028000 -4: X=0.57130000 Y=0.31490000 Z=0.93972000 -4: X=0.81490000 Y=0.92870000 Z=0.56028000 -4: X=0.42870000 Y=0.68510000 Z=0.93972000 Si NPT= 781 R0=.000100000 RMT= 2.27 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000