P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 17.678010 12.300605 6.013675 90.000000 90.000000105.443000 ATOM -1: X=0.51980000 Y=0.33550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.48020000 Y=0.66450000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.40 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 -2: X=0.11430000 Y=0.10570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.88570000 Y=0.89430000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.40 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 -3: X=0.66220000 Y=0.00290000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.33780000 Y=0.99710000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30670000 Y=0.47400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.69330000 Y=0.52600000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.01090000 Y=0.72170000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.98910000 Y=0.27830000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000