H LATTICE,NONEQUIV.ATOMS 10 189 P-62m MODE OF CALC=RELA unit=bohr 27.701495 27.701495 8.470508 90.000000 90.000000120.000000 ATOM -1: X=0.81387000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.18613000 Y=0.18613000 Z=0.50000000 -1: X=0.00000000 Y=0.81387000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.47 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=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.47 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 -3: X=0.44860000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.55140000 Y=0.55140000 Z=0.00000000 -3: X=0.00000000 Y=0.44860000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.47 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 -4: X=0.18086000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.81914000 Y=0.81914000 Z=0.00000000 -4: X=0.00000000 Y=0.18086000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.16853000 Y=0.48325000 Z=0.50000000 MULT= 6 ISPLIT= 8 -5: X=0.31472000 Y=0.83147000 Z=0.50000000 -5: X=0.48325000 Y=0.16853000 Z=0.50000000 -5: X=0.51675000 Y=0.68528000 Z=0.50000000 -5: X=0.68528000 Y=0.51675000 Z=0.50000000 -5: X=0.83147000 Y=0.31472000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.64783000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -6: X=0.35217000 Y=0.35217000 Z=0.00000000 -6: X=0.00000000 Y=0.64783000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.27766000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -7: X=0.72234000 Y=0.72234000 Z=0.50000000 -7: X=0.00000000 Y=0.27766000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.43 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.18307000 Y=0.37837000 Z=0.00000000 MULT= 6 ISPLIT= 8 -8: X=0.19530000 Y=0.81693000 Z=0.00000000 -8: X=0.37837000 Y=0.18307000 Z=0.00000000 -8: X=0.62163000 Y=0.80470000 Z=0.00000000 -8: X=0.80470000 Y=0.62163000 Z=0.00000000 -8: X=0.81693000 Y=0.19530000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.43 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.35368000 Y=0.47890000 Z=0.50000000 MULT= 6 ISPLIT= 8 -9: X=0.12522000 Y=0.64632000 Z=0.50000000 -9: X=0.47890000 Y=0.35368000 Z=0.50000000 -9: X=0.52110000 Y=0.87478000 Z=0.50000000 -9: X=0.87478000 Y=0.52110000 Z=0.50000000 -9: X=0.64632000 Y=0.12522000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.43 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=.000010000 RMT= 2.43 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000