P LATTICE,NONEQUIV.ATOMS 7 4 P21 MODE OF CALC=RELA unit=bohr 15.032771 10.144050 8.874154 90.000000 90.000000104.820000 ATOM -1: X=0.01238000 Y=0.25722000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.98762000 Y=0.74278000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.87 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=0.38171000 Y=0.14156000 Z=0.61299000 MULT= 2 ISPLIT= 8 -2: X=0.61829000 Y=0.85844000 Z=0.11299000 Te NPT= 781 R0=.000010000 RMT= 1.87 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=0.79480000 Y=0.16350000 Z=0.20390000 MULT= 2 ISPLIT= 8 -3: X=0.20520000 Y=0.83650000 Z=0.70390000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.09880000 Y=0.03770000 Z=0.27050000 MULT= 2 ISPLIT= 8 -4: X=0.90120000 Y=0.96230000 Z=0.77050000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.09350000 Y=0.53550000 Z=0.26590000 MULT= 2 ISPLIT= 8 -5: X=0.90650000 Y=0.46450000 Z=0.76590000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.22830000 Y=0.33930000 Z=0.82730000 MULT= 2 ISPLIT= 8 -6: X=0.77170000 Y=0.66070000 Z=0.32730000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.49180000 Y=0.12870000 Z=0.96790000 MULT= 2 ISPLIT= 8 -7: X=0.50820000 Y=0.87130000 Z=0.46790000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000