P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 10.973640 8.579357 8.995096 90.000000 90.000000124.900000 ATOM -1: X=0.08928000 Y=0.32413000 Z=0.54156000 MULT= 4 ISPLIT= 8 -1: X=0.91072000 Y=0.67587000 Z=0.45844000 -1: X=0.41072000 Y=0.17587000 Z=0.04156000 -1: X=0.58928000 Y=0.82413000 Z=0.95844000 Li NPT= 781 R0=.000100000 RMT= 1.20 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.39200000 Y=0.08002000 Z=0.39152000 MULT= 4 ISPLIT= 8 -2: X=0.60800000 Y=0.91998000 Z=0.60848000 -2: X=0.10800000 Y=0.41998000 Z=0.89152000 -2: X=0.89200000 Y=0.58002000 Z=0.10848000 Be NPT= 781 R0=.000100000 RMT= 1.45 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19930000 Y=0.15068000 Z=0.19521000 MULT= 4 ISPLIT= 8 -3: X=0.80070000 Y=0.84932000 Z=0.80479000 -3: X=0.30070000 Y=0.34932000 Z=0.69521000 -3: X=0.69930000 Y=0.65068000 Z=0.30479000 N NPT= 781 R0=.000100000 RMT= 1.39 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000