R LATTICE,NONEQUIV.ATOMS 5 166 R-3m MODE OF CALC=RELA unit=bohr 13.754750 13.754750 34.581231 90.000000 90.000000120.000000 ATOM -1: X=0.37800000 Y=0.37800000 Z=0.37800000 MULT= 2 ISPLIT= 4 -1: X=0.62200000 Y=0.62200000 Z=0.62200000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Te NPT= 781 R0=.000010000 RMT= 1.91 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 1.91 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.68630000 Y=0.07491000 Z=0.68630000 MULT= 6 ISPLIT= 8 -4: X=0.31370000 Y=0.92509000 Z=0.31370000 -4: X=0.07491000 Y=0.68630000 Z=0.68630000 -4: X=0.92509000 Y=0.31370000 Z=0.31370000 -4: X=0.68630000 Y=0.68630000 Z=0.07491000 -4: X=0.31370000 Y=0.31370000 Z=0.92509000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.92740000 Y=0.34139000 Z=0.92740000 MULT= 6 ISPLIT= 8 -5: X=0.07260000 Y=0.65861000 Z=0.07260000 -5: X=0.34139000 Y=0.92740000 Z=0.92740000 -5: X=0.65861000 Y=0.07260000 Z=0.07260000 -5: X=0.92740000 Y=0.92740000 Z=0.34139000 -5: X=0.07260000 Y=0.07260000 Z=0.65861000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000