H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 18.261746 18.261746 12.241835 90.000000 90.000000120.000000 ATOM -1: X=0.34420000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.65580000 Y=0.65580000 Z=0.00000000 -1: X=0.00000000 Y=0.34420000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.67820000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.32180000 Y=0.32180000 Z=0.50000000 -2: X=0.00000000 Y=0.67820000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.21870000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.78130000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.28020000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.71980000 -4: X=0.66666667 Y=0.33333333 Z=0.28020000 -4: X=0.66666666 Y=0.33333333 Z=0.71980000 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