P LATTICE,NONEQUIV.ATOMS 6 11 P21/m MODE OF CALC=RELA unit=bohr 11.880708 8.456524 6.759550 90.000000 90.000000 97.150000 ATOM -1: X=0.38690000 Y=0.77730000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.61310000 Y=0.22270000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.85030000 Y=0.73610000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.14970000 Y=0.26390000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.42890000 Y=0.34570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.57110000 Y=0.65430000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.72 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 -4: X=0.76380000 Y=0.20320000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.23620000 Y=0.79680000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.72 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 -5: X=0.10700000 Y=0.50990000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.89300000 Y=0.49010000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.72 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=0.11790000 Y=0.02260000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.88210000 Y=0.97740000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.72 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000