P LATTICE,NONEQUIV.ATOMS 12 11 P21/m MODE OF CALC=RELA unit=bohr 15.817008 14.659173 13.477338 90.000000 90.000000117.397000 ATOM -1: X=0.23581000 Y=0.89478000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.76419000 Y=0.10522000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.79491000 Y=0.64853000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.20509000 Y=0.35147000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 1.96 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.71785000 Y=0.16628000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.28215000 Y=0.83372000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 1.72 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 -5: X=0.30059000 Y=0.45572000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.69941000 Y=0.54428000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 1.72 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 -6: X=0.00640000 Y=0.90380000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.99360000 Y=0.09620000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.20200000 Y=0.30980000 Z=0.05050000 MULT= 4 ISPLIT= 8 -7: X=0.79800000 Y=0.69020000 Z=0.94950000 -7: X=0.79800000 Y=0.69020000 Z=0.55050000 -7: X=0.20200000 Y=0.30980000 Z=0.44950000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.48830000 Y=0.09780000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.51170000 Y=0.90220000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.83760000 Y=0.41930000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.16240000 Y=0.58070000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -10: X=0.77730000 Y=0.07280000 Z=0.05060000 MULT= 4 ISPLIT= 8 -10: X=0.22270000 Y=0.92720000 Z=0.94940000 -10: X=0.22270000 Y=0.92720000 Z=0.55060000 -10: X=0.77730000 Y=0.07280000 Z=0.44940000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -11: X=0.53270000 Y=0.53900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.46730000 Y=0.46100000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -12: X=0.26010000 Y=0.65700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.73990000 Y=0.34300000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000