H LATTICE,NONEQUIV.ATOMS 16 173 P63 MODE OF CALC=RELA unit=bohr 17.272853 17.272853 24.719130 90.000000 90.000000120.000000 ATOM -1: X=0.03580000 Y=0.35190000 Z=0.00000000 MULT= 6 ISPLIT= 8 -1: X=0.68390000 Y=0.03580000 Z=0.50000000 -1: X=0.64810000 Y=0.68390000 Z=0.00000000 -1: X=0.96420000 Y=0.64810000 Z=0.50000000 -1: X=0.31610000 Y=0.96420000 Z=0.00000000 -1: X=0.35190000 Y=0.31610000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.29 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33900000 Y=0.32200000 Z=0.15980000 MULT= 6 ISPLIT= 8 -2: X=0.01700000 Y=0.33900000 Z=0.65980000 -2: X=0.67800000 Y=0.01700000 Z=0.15980000 -2: X=0.66100000 Y=0.67800000 Z=0.65980000 -2: X=0.98300000 Y=0.66100000 Z=0.15980000 -2: X=0.32200000 Y=0.98300000 Z=0.65980000 Bi NPT= 781 R0=.000005000 RMT= 2.22 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00800000 Y=0.34400000 Z=0.33500000 MULT= 6 ISPLIT= 8 -3: X=0.66400000 Y=0.00800000 Z=0.83500000 -3: X=0.65600000 Y=0.66400000 Z=0.33500000 -3: X=0.99200000 Y=0.65600000 Z=0.83500000 -3: X=0.33600000 Y=0.99200000 Z=0.33500000 -3: X=0.34400000 Y=0.33600000 Z=0.83500000 Bi NPT= 781 R0=.000005000 RMT= 2.22 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.37300000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.87300000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -5: X=0.33333333 Y=0.66666667 Z=0.38280000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.88280000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -6: X=0.33333333 Y=0.66666667 Z=0.83630000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.33630000 B NPT= 781 R0=.000100000 RMT= 1.19 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=0.13900000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.63900000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -8: X=0.33333333 Y=0.66666667 Z=0.14910000 MULT= 2 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.64910000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -9: X=0.33333333 Y=0.66666667 Z=0.63230000 MULT= 2 ISPLIT= 4 -9: X=0.66666666 Y=0.33333333 Z=0.13230000 B NPT= 781 R0=.000100000 RMT= 1.19 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 -10: X=0.13800000 Y=0.15900000 Z=0.36600000 MULT= 6 ISPLIT= 8 -10: X=0.97900000 Y=0.13800000 Z=0.86600000 -10: X=0.84100000 Y=0.97900000 Z=0.36600000 -10: X=0.86200000 Y=0.84100000 Z=0.86600000 -10: X=0.02100000 Y=0.86200000 Z=0.36600000 -10: X=0.15900000 Y=0.02100000 Z=0.86600000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.32900000 Y=0.51580000 Z=0.37260000 MULT= 6 ISPLIT= 8 -11: X=0.81320000 Y=0.32900000 Z=0.87260000 -11: X=0.48420000 Y=0.81320000 Z=0.37260000 -11: X=0.67100000 Y=0.48420000 Z=0.87260000 -11: X=0.18680000 Y=0.67100000 Z=0.37260000 -11: X=0.51580000 Y=0.18680000 Z=0.87260000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -12: X=0.51800000 Y=0.33400000 Z=0.35000000 MULT= 6 ISPLIT= 8 -12: X=0.18400000 Y=0.51800000 Z=0.85000000 -12: X=0.66600000 Y=0.18400000 Z=0.35000000 -12: X=0.48200000 Y=0.66600000 Z=0.85000000 -12: X=0.81600000 Y=0.48200000 Z=0.35000000 -12: X=0.33400000 Y=0.81600000 Z=0.85000000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -13: X=0.15590000 Y=0.01300000 Z=0.14100000 MULT= 6 ISPLIT= 8 -13: X=0.14290000 Y=0.15590000 Z=0.64100000 -13: X=0.98700000 Y=0.14290000 Z=0.14100000 -13: X=0.84410000 Y=0.98700000 Z=0.64100000 -13: X=0.85710000 Y=0.84410000 Z=0.14100000 -13: X=0.01300000 Y=0.85710000 Z=0.64100000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -14: X=0.18700000 Y=0.51400000 Z=0.15700000 MULT= 6 ISPLIT= 8 -14: X=0.67300000 Y=0.18700000 Z=0.65700000 -14: X=0.48600000 Y=0.67300000 Z=0.15700000 -14: X=0.81300000 Y=0.48600000 Z=0.65700000 -14: X=0.32700000 Y=0.81300000 Z=0.15700000 -14: X=0.51400000 Y=0.32700000 Z=0.65700000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -15: X=0.52590000 Y=0.17690000 Z=0.12570000 MULT= 6 ISPLIT= 8 -15: X=0.34900000 Y=0.52590000 Z=0.62570000 -15: X=0.82310000 Y=0.34900000 Z=0.12570000 -15: X=0.47410000 Y=0.82310000 Z=0.62570000 -15: X=0.65100000 Y=0.47410000 Z=0.12570000 -15: X=0.17690000 Y=0.65100000 Z=0.62570000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -16: X=0.33000000 Y=0.36980000 Z=0.00000000 MULT= 6 ISPLIT= 8 -16: X=0.96020000 Y=0.33000000 Z=0.50000000 -16: X=0.63020000 Y=0.96020000 Z=0.00000000 -16: X=0.67000000 Y=0.63020000 Z=0.50000000 -16: X=0.03980000 Y=0.67000000 Z=0.00000000 -16: X=0.36980000 Y=0.03980000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000