R LATTICE,NONEQUIV.ATOMS 4 167 R-3c MODE OF CALC=RELA unit=bohr 24.056214 24.056214 34.468602 90.000000 90.000000120.000000 ATOM -1: X=0.91010000 Y=0.58990000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.08990000 Y=0.41010000 Z=0.75000000 -1: X=0.58990000 Y=0.25000000 Z=0.91010000 -1: X=0.41010000 Y=0.75000000 Z=0.08990000 -1: X=0.25000000 Y=0.91010000 Z=0.58990000 -1: X=0.75000000 Y=0.08990000 Z=0.41010000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15097000 Y=0.15097000 Z=0.15097000 MULT= 4 ISPLIT= 4 -2: X=0.84903000 Y=0.84903000 Z=0.84903000 -2: X=0.65097000 Y=0.65097000 Z=0.65097000 -2: X=0.34903000 Y=0.34903000 Z=0.34903000 In NPT= 781 R0=.000010000 RMT= 2.44 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40230000 Y=0.09770000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.59770000 Y=0.90230000 Z=0.75000000 -3: X=0.09770000 Y=0.25000000 Z=0.40230000 -3: X=0.90230000 Y=0.75000000 Z=0.59770000 -3: X=0.25000000 Y=0.40230000 Z=0.09770000 -3: X=0.75000000 Y=0.59770000 Z=0.90230000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26070000 Y=0.08681000 Z=0.92330000 MULT=12 ISPLIT= 8 -4: X=0.73930000 Y=0.91319000 Z=0.07670000 -4: X=0.08681000 Y=0.92330000 Z=0.26070000 -4: X=0.91319000 Y=0.07670000 Z=0.73930000 -4: X=0.76070000 Y=0.42330000 Z=0.58681000 -4: X=0.23930000 Y=0.57670000 Z=0.41319000 -4: X=0.92330000 Y=0.26070000 Z=0.08681000 -4: X=0.07670000 Y=0.73930000 Z=0.91319000 -4: X=0.42330000 Y=0.58681000 Z=0.76070000 -4: X=0.57670000 Y=0.41319000 Z=0.23930000 -4: X=0.58681000 Y=0.76070000 Z=0.42330000 -4: X=0.41319000 Y=0.23930000 Z=0.57670000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000