H LATTICE,NONEQUIV.ATOMS 11 150 P321 MODE OF CALC=RELA unit=bohr 16.186638 16.186638 16.412271 90.000000 90.000000120.000000 ATOM -1: X=0.31270000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.31270000 Z=0.50000000 -1: X=0.68730000 Y=0.68730000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.49 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=0.35810000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.35810000 Z=0.00000000 -2: X=0.64190000 Y=0.64190000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.49 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=0.20280000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.79720000 Ga NPT= 781 R0=.000050000 RMT= 1.74 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.27450000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.72550000 Ga NPT= 781 R0=.000050000 RMT= 1.74 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.68270000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.31730000 Ga NPT= 781 R0=.000050000 RMT= 1.74 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33500000 Y=0.33400000 Z=0.24300000 MULT= 6 ISPLIT= 8 -6: X=0.66600000 Y=0.00100000 Z=0.24300000 -6: X=0.33400000 Y=0.33500000 Z=0.75700000 -6: X=0.99900000 Y=0.66500000 Z=0.24300000 -6: X=0.66500000 Y=0.99900000 Z=0.75700000 -6: X=0.00100000 Y=0.66600000 Z=0.75700000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.37 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 -8: X=0.33333333 Y=0.66666667 Z=0.47900000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.52100000 O NPT= 781 R0=.000100000 RMT= 1.37 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 -9: X=0.22690000 Y=0.15630000 Z=0.27580000 MULT= 6 ISPLIT= 8 -9: X=0.84370000 Y=0.07060000 Z=0.27580000 -9: X=0.15630000 Y=0.22690000 Z=0.72420000 -9: X=0.92940000 Y=0.77310000 Z=0.27580000 -9: X=0.77310000 Y=0.92940000 Z=0.72420000 -9: X=0.07060000 Y=0.84370000 Z=0.72420000 O NPT= 781 R0=.000100000 RMT= 1.37 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 -10: X=0.26110000 Y=0.43940000 Z=0.20190000 MULT= 6 ISPLIT= 8 -10: X=0.56060000 Y=0.82170000 Z=0.20190000 -10: X=0.43940000 Y=0.26110000 Z=0.79810000 -10: X=0.17830000 Y=0.73890000 Z=0.20190000 -10: X=0.73890000 Y=0.17830000 Z=0.79810000 -10: X=0.82170000 Y=0.56060000 Z=0.79810000 O NPT= 781 R0=.000100000 RMT= 1.37 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 -11: X=0.58620000 Y=0.10430000 Z=0.24850000 MULT= 6 ISPLIT= 8 -11: X=0.89570000 Y=0.48190000 Z=0.24850000 -11: X=0.10430000 Y=0.58620000 Z=0.75150000 -11: X=0.51810000 Y=0.41380000 Z=0.24850000 -11: X=0.41380000 Y=0.51810000 Z=0.75150000 -11: X=0.48190000 Y=0.89570000 Z=0.75150000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000