H LATTICE,NONEQUIV.ATOMS 7 150 P321 MODE OF CALC=RELA unit=bohr 15.650712 15.650712 9.586581 90.000000 90.000000120.000000 ATOM -1: X=0.57024000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.57024000 Z=0.00000000 -1: X=0.42976000 Y=0.42976000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.07 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 2.21 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25319000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.25319000 Z=0.50000000 -3: X=0.74681000 Y=0.74681000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 1.87 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.21474000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.78526000 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=0.47378000 Y=0.13508000 Z=0.29719000 MULT= 6 ISPLIT= 8 -5: X=0.86492000 Y=0.33870000 Z=0.29719000 -5: X=0.13508000 Y=0.47378000 Z=0.70281000 -5: X=0.66130000 Y=0.52622000 Z=0.29719000 -5: X=0.52622000 Y=0.66130000 Z=0.70281000 -5: X=0.33870000 Y=0.86492000 Z=0.70281000 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=0.18926000 Y=0.24526000 Z=0.25021000 MULT= 6 ISPLIT= 8 -6: X=0.75474000 Y=0.94400000 Z=0.25021000 -6: X=0.24526000 Y=0.18926000 Z=0.74979000 -6: X=0.05600000 Y=0.81074000 Z=0.25021000 -6: X=0.81074000 Y=0.05600000 Z=0.74979000 -6: X=0.94400000 Y=0.75474000 Z=0.74979000 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=0.33333333 Y=0.66666667 Z=0.52940000 MULT= 2 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.47060000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000