P LATTICE,NONEQUIV.ATOMS 7 128 P4/mnc MODE OF CALC=RELA unit=bohr 17.857912 17.857912 36.055975 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.12980000 MULT= 4 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.87020000 -1: X=0.50000000 Y=0.50000000 Z=0.62980000 -1: X=0.50000000 Y=0.50000000 Z=0.37020000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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=0.50000000 Z=0.07980000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.92020000 -2: X=0.50000000 Y=0.00000000 Z=0.07980000 -2: X=0.50000000 Y=0.00000000 Z=0.92020000 -2: X=0.50000000 Y=0.00000000 Z=0.57980000 -2: X=0.50000000 Y=0.00000000 Z=0.42020000 -2: X=0.00000000 Y=0.50000000 Z=0.57980000 -2: X=0.00000000 Y=0.50000000 Z=0.42020000 Nb NPT= 781 R0=.000010000 RMT= 2.41 Z: 41.00000 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=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.41 Z: 41.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12630000 Y=0.31420000 Z=0.16010000 MULT=16 ISPLIT= 8 -4: X=0.87370000 Y=0.68580000 Z=0.83990000 -4: X=0.68580000 Y=0.12630000 Z=0.16010000 -4: X=0.31420000 Y=0.87370000 Z=0.83990000 -4: X=0.37370000 Y=0.81420000 Z=0.66010000 -4: X=0.62630000 Y=0.18580000 Z=0.33990000 -4: X=0.87370000 Y=0.68580000 Z=0.16010000 -4: X=0.12630000 Y=0.31420000 Z=0.83990000 -4: X=0.18580000 Y=0.37370000 Z=0.66010000 -4: X=0.81420000 Y=0.62630000 Z=0.33990000 -4: X=0.31420000 Y=0.87370000 Z=0.16010000 -4: X=0.68580000 Y=0.12630000 Z=0.83990000 -4: X=0.62630000 Y=0.18580000 Z=0.66010000 -4: X=0.37370000 Y=0.81420000 Z=0.33990000 -4: X=0.81420000 Y=0.62630000 Z=0.66010000 -4: X=0.18580000 Y=0.37370000 Z=0.33990000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22500000 Y=0.48080000 Z=0.00000000 MULT= 8 ISPLIT= 8 -5: X=0.77500000 Y=0.51920000 Z=0.00000000 -5: X=0.51920000 Y=0.22500000 Z=0.00000000 -5: X=0.48080000 Y=0.77500000 Z=0.00000000 -5: X=0.27500000 Y=0.98080000 Z=0.50000000 -5: X=0.72500000 Y=0.01920000 Z=0.50000000 -5: X=0.01920000 Y=0.27500000 Z=0.50000000 -5: X=0.98080000 Y=0.72500000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.29860000 Y=0.10850000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.70140000 Y=0.89150000 Z=0.00000000 -6: X=0.89150000 Y=0.29860000 Z=0.00000000 -6: X=0.10850000 Y=0.70140000 Z=0.00000000 -6: X=0.20140000 Y=0.60850000 Z=0.50000000 -6: X=0.79860000 Y=0.39150000 Z=0.50000000 -6: X=0.39150000 Y=0.20140000 Z=0.50000000 -6: X=0.60850000 Y=0.79860000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.28400000 Y=0.04750000 Z=0.32790000 MULT=16 ISPLIT= 8 -7: X=0.71600000 Y=0.95250000 Z=0.67210000 -7: X=0.95250000 Y=0.28400000 Z=0.32790000 -7: X=0.04750000 Y=0.71600000 Z=0.67210000 -7: X=0.21600000 Y=0.54750000 Z=0.82790000 -7: X=0.78400000 Y=0.45250000 Z=0.17210000 -7: X=0.71600000 Y=0.95250000 Z=0.32790000 -7: X=0.28400000 Y=0.04750000 Z=0.67210000 -7: X=0.45250000 Y=0.21600000 Z=0.82790000 -7: X=0.54750000 Y=0.78400000 Z=0.17210000 -7: X=0.04750000 Y=0.71600000 Z=0.32790000 -7: X=0.95250000 Y=0.28400000 Z=0.67210000 -7: X=0.78400000 Y=0.45250000 Z=0.82790000 -7: X=0.21600000 Y=0.54750000 Z=0.17210000 -7: X=0.54750000 Y=0.78400000 Z=0.82790000 -7: X=0.45250000 Y=0.21600000 Z=0.17210000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000