P LATTICE,NONEQUIV.ATOMS 9 127 P4/mbm MODE OF CALC=RELA unit=bohr 23.735338 23.735338 7.410372 90.000000 90.000000 90.000000 ATOM -1: X=0.67140000 Y=0.17140000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.32860000 Y=0.82860000 Z=0.50000000 -1: X=0.82860000 Y=0.67140000 Z=0.50000000 -1: X=0.17140000 Y=0.32860000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.50000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21448000 Y=0.07610000 Z=0.00000000 MULT= 8 ISPLIT=15 -4: X=0.78552000 Y=0.92390000 Z=0.00000000 -4: X=0.92390000 Y=0.21448000 Z=0.00000000 -4: X=0.07610000 Y=0.78552000 Z=0.00000000 -4: X=0.28552000 Y=0.57610000 Z=0.00000000 -4: X=0.71448000 Y=0.42390000 Z=0.00000000 -4: X=0.42390000 Y=0.28552000 Z=0.00000000 -4: X=0.57610000 Y=0.71448000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT=15 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.21450000 Y=0.71450000 Z=0.00000000 MULT= 4 ISPLIT=15 -6: X=0.78550000 Y=0.28550000 Z=0.00000000 -6: X=0.28550000 Y=0.21450000 Z=0.00000000 -6: X=0.71450000 Y=0.78550000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.19770000 Y=0.07520000 Z=0.50000000 MULT= 8 ISPLIT=15 -7: X=0.80230000 Y=0.92480000 Z=0.50000000 -7: X=0.92480000 Y=0.19770000 Z=0.50000000 -7: X=0.07520000 Y=0.80230000 Z=0.50000000 -7: X=0.30230000 Y=0.57520000 Z=0.50000000 -7: X=0.69770000 Y=0.42480000 Z=0.50000000 -7: X=0.42480000 Y=0.30230000 Z=0.50000000 -7: X=0.57520000 Y=0.69770000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00280000 Y=0.34350000 Z=0.00000000 MULT= 8 ISPLIT=15 -8: X=0.99720000 Y=0.65650000 Z=0.00000000 -8: X=0.65650000 Y=0.00280000 Z=0.00000000 -8: X=0.34350000 Y=0.99720000 Z=0.00000000 -8: X=0.49720000 Y=0.84350000 Z=0.00000000 -8: X=0.50280000 Y=0.15650000 Z=0.00000000 -8: X=0.15650000 Y=0.49720000 Z=0.00000000 -8: X=0.84350000 Y=0.50280000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.06290000 Y=0.13310000 Z=0.00000000 MULT= 8 ISPLIT=15 -9: X=0.93710000 Y=0.86690000 Z=0.00000000 -9: X=0.86690000 Y=0.06290000 Z=0.00000000 -9: X=0.13310000 Y=0.93710000 Z=0.00000000 -9: X=0.43710000 Y=0.63310000 Z=0.00000000 -9: X=0.56290000 Y=0.36690000 Z=0.00000000 -9: X=0.36690000 Y=0.43710000 Z=0.00000000 -9: X=0.63310000 Y=0.56290000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000