P LATTICE,NONEQUIV.ATOMS 3 11 P21/m MODE OF CALC=RELA unit=bohr 9.641194 7.999211 5.449970 90.000000 90.000000113.315000 ATOM -1: X=0.71700000 Y=0.20700000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.28300000 Y=0.79300000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29600000 Y=0.15300000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.70400000 Y=0.84700000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17000000 Y=0.39100000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.83000000 Y=0.60900000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000