P LATTICE,NONEQUIV.ATOMS 5 138 P42/ncm MODE OF CALC=RELA unit=bohr 10.821328 10.821328 23.676946 90.000000 90.000000 90.000000 ATOM -1: X=0.00870000 Y=0.00870000 Z=0.64680000 MULT= 8 ISPLIT= 8 -1: X=0.99130000 Y=0.99130000 Z=0.35320000 -1: X=0.49130000 Y=0.00870000 Z=0.14680000 -1: X=0.50870000 Y=0.99130000 Z=0.85320000 -1: X=0.49130000 Y=0.49130000 Z=0.64680000 -1: X=0.50870000 Y=0.50870000 Z=0.35320000 -1: X=0.00870000 Y=0.49130000 Z=0.14680000 -1: X=0.99130000 Y=0.50870000 Z=0.85320000 Sr NPT= 781 R0=.000010000 RMT= 2.27 Z: 38.00000 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=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.04 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.47870000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.52130000 -3: X=0.25000000 Y=0.25000000 Z=0.97870000 -3: X=0.75000000 Y=0.75000000 Z=0.02130000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03140000 Y=0.03140000 Z=0.16240000 MULT= 8 ISPLIT= 8 -4: X=0.96860000 Y=0.96860000 Z=0.83760000 -4: X=0.46860000 Y=0.03140000 Z=0.66240000 -4: X=0.53140000 Y=0.96860000 Z=0.33760000 -4: X=0.46860000 Y=0.46860000 Z=0.16240000 -4: X=0.53140000 Y=0.53140000 Z=0.83760000 -4: X=0.03140000 Y=0.46860000 Z=0.66240000 -4: X=0.96860000 Y=0.53140000 Z=0.33760000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 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=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.75000000 Z=0.00000000 -5: X=0.25000000 Y=0.75000000 Z=0.50000000 -5: X=0.75000000 Y=0.25000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000