P LATTICE,NONEQUIV.ATOMS 6 4 P21 MODE OF CALC=RELA unit=bohr 16.047932 12.465767 9.207313 90.000000 90.000000111.920000 ATOM -1: X=0.21787000 Y=0.90289000 Z=0.20660000 MULT= 2 ISPLIT= 8 -1: X=0.78213000 Y=0.09711000 Z=0.70660000 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=0.31085000 Y=0.45832000 Z=0.70880000 MULT= 2 ISPLIT= 8 -2: X=0.68915000 Y=0.54168000 Z=0.20880000 As NPT= 781 R0=.000050000 RMT= 1.58 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.58670000 Y=0.23390000 Z=0.21700000 MULT= 2 ISPLIT= 8 -3: X=0.41330000 Y=0.76610000 Z=0.71700000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12620000 Y=0.50600000 Z=0.63580000 MULT= 2 ISPLIT= 8 -4: X=0.87380000 Y=0.49400000 Z=0.13580000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29600000 Y=0.45430000 Z=0.04400000 MULT= 2 ISPLIT= 8 -5: X=0.70400000 Y=0.54570000 Z=0.54400000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.16630000 Y=0.16020000 Z=0.68500000 MULT= 2 ISPLIT= 8 -6: X=0.83370000 Y=0.83980000 Z=0.18500000 F NPT= 781 R0=.000100000 RMT= 1.50 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000