F LATTICE,NONEQUIV.ATOMS 4 216 F-43m MODE OF CALC=RELA unit=bohr 18.885923 18.885923 18.885923 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ga NPT= 781 R0=.000050000 RMT= 2.17 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.39640000 Y=0.39640000 Z=0.39640000 MULT= 4 ISPLIT= 4 -2: X=0.39640000 Y=0.60360000 Z=0.60360000 -2: X=0.60360000 Y=0.60360000 Z=0.39640000 -2: X=0.60360000 Y=0.39640000 Z=0.60360000 Ta NPT= 781 R0=.000005000 RMT= 2.40 Z: 73.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.64000000 Y=0.64000000 Z=0.64000000 MULT= 4 ISPLIT= 4 -3: X=0.64000000 Y=0.36000000 Z=0.36000000 -3: X=0.36000000 Y=0.36000000 Z=0.64000000 -3: X=0.36000000 Y=0.64000000 Z=0.36000000 Se NPT= 781 R0=.000050000 RMT= 2.17 Z: 34.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.13340000 Y=0.13340000 Z=0.13340000 MULT= 4 ISPLIT= 4 -4: X=0.13340000 Y=0.86660000 Z=0.86660000 -4: X=0.86660000 Y=0.86660000 Z=0.13340000 -4: X=0.86660000 Y=0.13340000 Z=0.86660000 Se NPT= 781 R0=.000050000 RMT= 2.17 Z: 34.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503