P LATTICE,NONEQUIV.ATOMS 5 11 P21/m MODE OF CALC=RELA unit=bohr 16.295675 11.502385 6.055816 90.000000 90.000000102.443000 ATOM -1: X=0.50924000 Y=0.80964000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.49076000 Y=0.19036000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.34 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=0.13058000 Y=0.60908000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.86942000 Y=0.39092000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.34 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=0.30350000 Y=0.01044000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.69650000 Y=0.98956000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.02 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 -4: X=0.65656000 Y=0.47206000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.34344000 Y=0.52794000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.02 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=0.01374000 Y=0.22822000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.98626000 Y=0.77178000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000