P LATTICE,NONEQUIV.ATOMS 9 127 P4/mbm MODE OF CALC=RELA unit=bohr 23.791652 23.791652 7.496544 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.67096000 Y=0.17096000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.32904000 Y=0.82904000 Z=0.50000000 -2: X=0.82904000 Y=0.67096000 Z=0.50000000 -2: X=0.17096000 Y=0.32904000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 1.95 Z: 73.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21416000 Y=0.07551000 Z=0.00000000 MULT= 8 ISPLIT= 8 -4: X=0.78584000 Y=0.92449000 Z=0.00000000 -4: X=0.92449000 Y=0.21416000 Z=0.00000000 -4: X=0.07551000 Y=0.78584000 Z=0.00000000 -4: X=0.28584000 Y=0.57551000 Z=0.00000000 -4: X=0.71416000 Y=0.42449000 Z=0.00000000 -4: X=0.42449000 Y=0.28584000 Z=0.00000000 -4: X=0.57551000 Y=0.71416000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 1.95 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= 8 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.21780000 Y=0.71780000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.78220000 Y=0.28220000 Z=0.00000000 -6: X=0.28220000 Y=0.21780000 Z=0.00000000 -6: X=0.71780000 Y=0.78220000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.21070000 Y=0.07740000 Z=0.50000000 MULT= 8 ISPLIT= 8 -7: X=0.78930000 Y=0.92260000 Z=0.50000000 -7: X=0.92260000 Y=0.21070000 Z=0.50000000 -7: X=0.07740000 Y=0.78930000 Z=0.50000000 -7: X=0.28930000 Y=0.57740000 Z=0.50000000 -7: X=0.71070000 Y=0.42260000 Z=0.50000000 -7: X=0.42260000 Y=0.28930000 Z=0.50000000 -7: X=0.57740000 Y=0.71070000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.00650000 Y=0.34340000 Z=0.00000000 MULT= 8 ISPLIT= 8 -8: X=0.99350000 Y=0.65660000 Z=0.00000000 -8: X=0.65660000 Y=0.00650000 Z=0.00000000 -8: X=0.34340000 Y=0.99350000 Z=0.00000000 -8: X=0.49350000 Y=0.84340000 Z=0.00000000 -8: X=0.50650000 Y=0.15660000 Z=0.00000000 -8: X=0.15660000 Y=0.49350000 Z=0.00000000 -8: X=0.84340000 Y=0.50650000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.06870000 Y=0.14170000 Z=0.00000000 MULT= 8 ISPLIT= 8 -9: X=0.93130000 Y=0.85830000 Z=0.00000000 -9: X=0.85830000 Y=0.06870000 Z=0.00000000 -9: X=0.14170000 Y=0.93130000 Z=0.00000000 -9: X=0.43130000 Y=0.64170000 Z=0.00000000 -9: X=0.56870000 Y=0.35830000 Z=0.00000000 -9: X=0.35830000 Y=0.43130000 Z=0.00000000 -9: X=0.64170000 Y=0.56870000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000