P LATTICE,NONEQUIV.ATOMS 7 11 P21/m MODE OF CALC=RELA unit=bohr 18.812224 13.125660 12.387344 90.000000 90.000000 90.420000 ATOM -1: X=0.10140000 Y=0.70539000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.89860000 Y=0.29461000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.73346000 Y=0.84806000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.26654000 Y=0.15194000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.38900000 Y=0.02610000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.61100000 Y=0.97390000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00680000 Y=0.22110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.99320000 Y=0.77890000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.58023000 Y=0.39060000 Z=0.00520000 MULT= 4 ISPLIT= 8 -5: X=0.41977000 Y=0.60940000 Z=0.99480000 -5: X=0.41977000 Y=0.60940000 Z=0.50520000 -5: X=0.58023000 Y=0.39060000 Z=0.49480000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.29780000 Y=0.49180000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.70220000 Y=0.50820000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.71690000 Y=0.49270000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.28310000 Y=0.50730000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 2.02 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000