P LATTICE,NONEQUIV.ATOMS 7 125 P4/nbm MODE OF CALC=RELA unit=bohr 15.299223 15.299223 25.292095 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.27330000 MULT= 4 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.72670000 -1: X=0.75000000 Y=0.75000000 Z=0.27330000 -1: X=0.25000000 Y=0.25000000 Z=0.72670000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.56980000 Y=0.43020000 Z=0.13824000 MULT= 8 ISPLIT= 8 -3: X=0.43020000 Y=0.56980000 Z=0.86176000 -3: X=0.06980000 Y=0.56980000 Z=0.13824000 -3: X=0.93020000 Y=0.43020000 Z=0.86176000 -3: X=0.43020000 Y=0.93020000 Z=0.13824000 -3: X=0.56980000 Y=0.06980000 Z=0.86176000 -3: X=0.93020000 Y=0.06980000 Z=0.13824000 -3: X=0.06980000 Y=0.93020000 Z=0.86176000 Se NPT= 781 R0=.000050000 RMT= 2.27 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.41542000 Y=0.58458000 Z=0.37570000 MULT= 8 ISPLIT= 8 -4: X=0.58458000 Y=0.41542000 Z=0.62430000 -4: X=0.91542000 Y=0.41542000 Z=0.37570000 -4: X=0.08458000 Y=0.58458000 Z=0.62430000 -4: X=0.58458000 Y=0.08458000 Z=0.37570000 -4: X=0.41542000 Y=0.91542000 Z=0.62430000 -4: X=0.08458000 Y=0.91542000 Z=0.37570000 -4: X=0.91542000 Y=0.08458000 Z=0.62430000 Se NPT= 781 R0=.000050000 RMT= 2.27 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -5: X=0.25000000 Y=0.75000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.39 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.75000000 Y=0.25000000 Z=0.24081000 MULT= 4 ISPLIT= 8 -6: X=0.25000000 Y=0.75000000 Z=0.75919000 -6: X=0.25000000 Y=0.75000000 Z=0.24081000 -6: X=0.75000000 Y=0.25000000 Z=0.75919000 Sn NPT= 781 R0=.000010000 RMT= 2.39 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -7: X=0.25000000 Y=0.75000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000