R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 24.462694 24.462694 34.513954 90.000000 90.000000120.000000 ATOM -1: X=0.91058000 Y=0.58942000 Z=0.25000000 MULT= 6 ISPLIT=15 -1: X=0.08942000 Y=0.41058000 Z=0.75000000 -1: X=0.58942000 Y=0.25000000 Z=0.91058000 -1: X=0.41058000 Y=0.75000000 Z=0.08942000 -1: X=0.25000000 Y=0.91058000 Z=0.58942000 -1: X=0.75000000 Y=0.08942000 Z=0.41058000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14976000 Y=0.14976000 Z=0.14976000 MULT= 4 ISPLIT=15 -2: X=0.85024000 Y=0.85024000 Z=0.85024000 -2: X=0.64976000 Y=0.64976000 Z=0.64976000 -2: X=0.35024000 Y=0.35024000 Z=0.35024000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40250000 Y=0.09750000 Z=0.25000000 MULT= 6 ISPLIT=15 -3: X=0.59750000 Y=0.90250000 Z=0.75000000 -3: X=0.09750000 Y=0.25000000 Z=0.40250000 -3: X=0.90250000 Y=0.75000000 Z=0.59750000 -3: X=0.25000000 Y=0.40250000 Z=0.09750000 -3: X=0.75000000 Y=0.59750000 Z=0.90250000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26177000 Y=0.08207000 Z=0.91857000 MULT=12 ISPLIT=15 -4: X=0.73823000 Y=0.91793000 Z=0.08143000 -4: X=0.08207000 Y=0.91857000 Z=0.26177000 -4: X=0.91793000 Y=0.08143000 Z=0.73823000 -4: X=0.76177000 Y=0.41857000 Z=0.58207000 -4: X=0.23823000 Y=0.58143000 Z=0.41793000 -4: X=0.91857000 Y=0.26177000 Z=0.08207000 -4: X=0.08143000 Y=0.73823000 Z=0.91793000 -4: X=0.41857000 Y=0.58207000 Z=0.76177000 -4: X=0.58143000 Y=0.41793000 Z=0.23823000 -4: X=0.58207000 Y=0.76177000 Z=0.41857000 -4: X=0.41793000 Y=0.23823000 Z=0.58143000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000