P LATTICE,NONEQUIV.ATOMS 18 4 P21 MODE OF CALC=RELA unit=bohr 19.481187 9.670296 16.177945 90.000000 90.000000 94.630000 ATOM -1: X=0.53570000 Y=0.61780000 Z=0.42278000 MULT= 2 ISPLIT= 8 -1: X=0.46430000 Y=0.38220000 Z=0.92278000 As NPT= 781 R0=.000050000 RMT= 1.65 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 -2: X=0.89227000 Y=0.15790000 Z=0.30251000 MULT= 2 ISPLIT= 8 -2: X=0.10773000 Y=0.84210000 Z=0.80251000 As NPT= 781 R0=.000050000 RMT= 1.65 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=0.15648000 Y=0.32170000 Z=0.06862000 MULT= 2 ISPLIT= 8 -3: X=0.84352000 Y=0.67830000 Z=0.56862000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33478000 Y=0.11510000 Z=0.57969000 MULT= 2 ISPLIT= 8 -4: X=0.66522000 Y=0.88490000 Z=0.07969000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09600000 Y=0.67900000 Z=0.40900000 MULT= 2 ISPLIT= 8 -5: X=0.90400000 Y=0.32100000 Z=0.90900000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39500000 Y=0.04500000 Z=0.23100000 MULT= 2 ISPLIT= 8 -6: X=0.60500000 Y=0.95500000 Z=0.73100000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50740000 Y=0.18010000 Z=0.06450000 MULT= 2 ISPLIT= 8 -7: X=0.49260000 Y=0.81990000 Z=0.56450000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.48370000 Y=0.24500000 Z=0.74480000 MULT= 2 ISPLIT= 8 -8: X=0.51630000 Y=0.75500000 Z=0.24480000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.69240000 Y=0.54500000 Z=0.44530000 MULT= 2 ISPLIT= 8 -9: X=0.30760000 Y=0.45500000 Z=0.94530000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.44870000 Y=0.32000000 Z=0.42070000 MULT= 2 ISPLIT= 8 -10: X=0.55130000 Y=0.68000000 Z=0.92070000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.06210000 Y=0.13010000 Z=0.86430000 MULT= 2 ISPLIT= 8 -11: X=0.93790000 Y=0.86990000 Z=0.36430000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.93190000 Y=0.38800000 Z=0.43720000 MULT= 2 ISPLIT= 8 -12: X=0.06810000 Y=0.61200000 Z=0.93720000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.73210000 Y=0.11300000 Z=0.25470000 MULT= 2 ISPLIT= 8 -13: X=0.26790000 Y=0.88700000 Z=0.75470000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.03160000 Y=0.76700000 Z=0.63160000 MULT= 2 ISPLIT= 8 -14: X=0.96840000 Y=0.23300000 Z=0.13160000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.18210000 Y=0.49800000 Z=0.23770000 MULT= 2 ISPLIT= 8 -15: X=0.81790000 Y=0.50200000 Z=0.73770000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.22550000 Y=0.03700000 Z=0.11310000 MULT= 2 ISPLIT= 8 -16: X=0.77450000 Y=0.96300000 Z=0.61310000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.23300000 Y=0.35700000 Z=0.60500000 MULT= 2 ISPLIT= 8 -17: X=0.76700000 Y=0.64300000 Z=0.10500000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.26320000 Y=0.93100000 Z=0.43090000 MULT= 2 ISPLIT= 8 -18: X=0.73680000 Y=0.06900000 Z=0.93090000 O NPT= 781 R0=.000100000 RMT= 1.49 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000