P LATTICE,NONEQUIV.ATOMS 18 62 Pnma MODE OF CALC=RELA unit=bohr 25.186270 9.283847 49.975697 90.000000 90.000000 90.000000 ATOM -1: X=0.04625000 Y=0.25000000 Z=0.70039000 MULT= 4 ISPLIT= 8 -1: X=0.95375000 Y=0.75000000 Z=0.29961000 -1: X=0.54625000 Y=0.25000000 Z=0.79961000 -1: X=0.45375000 Y=0.75000000 Z=0.20039000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07863000 Y=0.25000000 Z=0.09388000 MULT= 4 ISPLIT= 8 -2: X=0.92137000 Y=0.75000000 Z=0.90612000 -2: X=0.57863000 Y=0.25000000 Z=0.40612000 -2: X=0.42137000 Y=0.75000000 Z=0.59388000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00976000 Y=0.25000000 Z=0.54912000 MULT= 4 ISPLIT= 8 -3: X=0.99024000 Y=0.75000000 Z=0.45088000 -3: X=0.50976000 Y=0.25000000 Z=0.95088000 -3: X=0.49024000 Y=0.75000000 Z=0.04912000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.06793000 Y=0.25000000 Z=0.84075000 MULT= 4 ISPLIT= 8 -4: X=0.93207000 Y=0.75000000 Z=0.15925000 -4: X=0.56793000 Y=0.25000000 Z=0.65925000 -4: X=0.43207000 Y=0.75000000 Z=0.34075000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.07457000 Y=0.25000000 Z=0.22971000 MULT= 4 ISPLIT= 8 -5: X=0.92543000 Y=0.75000000 Z=0.77029000 -5: X=0.57457000 Y=0.25000000 Z=0.27029000 -5: X=0.42543000 Y=0.75000000 Z=0.72971000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.12026000 Y=0.25000000 Z=0.33523000 MULT= 4 ISPLIT= 8 -6: X=0.87974000 Y=0.75000000 Z=0.66477000 -6: X=0.62026000 Y=0.25000000 Z=0.16477000 -6: X=0.37974000 Y=0.75000000 Z=0.83523000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.13229000 Y=0.25000000 Z=0.45946000 MULT= 4 ISPLIT= 8 -7: X=0.86771000 Y=0.75000000 Z=0.54054000 -7: X=0.63229000 Y=0.25000000 Z=0.04054000 -7: X=0.36771000 Y=0.75000000 Z=0.95946000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.22297000 Y=0.25000000 Z=0.59239000 MULT= 4 ISPLIT= 8 -8: X=0.77703000 Y=0.75000000 Z=0.40761000 -8: X=0.72297000 Y=0.25000000 Z=0.90761000 -8: X=0.27703000 Y=0.75000000 Z=0.09239000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.27078000 Y=0.25000000 Z=0.78285000 MULT= 4 ISPLIT= 8 -9: X=0.72922000 Y=0.75000000 Z=0.21715000 -9: X=0.77078000 Y=0.25000000 Z=0.71715000 -9: X=0.22922000 Y=0.75000000 Z=0.28285000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.27714000 Y=0.25000000 Z=0.18311000 MULT= 4 ISPLIT= 8 -10: X=0.72286000 Y=0.75000000 Z=0.81689000 -10: X=0.77714000 Y=0.25000000 Z=0.31689000 -10: X=0.22286000 Y=0.75000000 Z=0.68311000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.28370000 Y=0.25000000 Z=0.01419000 MULT= 4 ISPLIT= 8 -11: X=0.71630000 Y=0.75000000 Z=0.98581000 -11: X=0.78370000 Y=0.25000000 Z=0.48581000 -11: X=0.21630000 Y=0.75000000 Z=0.51419000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.31653000 Y=0.25000000 Z=0.89290000 MULT= 4 ISPLIT= 8 -12: X=0.68347000 Y=0.75000000 Z=0.10710000 -12: X=0.81653000 Y=0.25000000 Z=0.60710000 -12: X=0.18347000 Y=0.75000000 Z=0.39290000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.32499000 Y=0.25000000 Z=0.39571000 MULT= 4 ISPLIT= 8 -13: X=0.67501000 Y=0.75000000 Z=0.60429000 -13: X=0.82499000 Y=0.25000000 Z=0.10429000 -13: X=0.17501000 Y=0.75000000 Z=0.89571000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.35401000 Y=0.25000000 Z=0.68018000 MULT= 4 ISPLIT= 8 -14: X=0.64599000 Y=0.75000000 Z=0.31982000 -14: X=0.85401000 Y=0.25000000 Z=0.81982000 -14: X=0.14599000 Y=0.75000000 Z=0.18018000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.35978000 Y=0.25000000 Z=0.28367000 MULT= 4 ISPLIT= 8 -15: X=0.64022000 Y=0.75000000 Z=0.71633000 -15: X=0.85978000 Y=0.25000000 Z=0.21633000 -15: X=0.14022000 Y=0.75000000 Z=0.78367000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.36980000 Y=0.25000000 Z=0.50857000 MULT= 4 ISPLIT= 8 -16: X=0.63020000 Y=0.75000000 Z=0.49143000 -16: X=0.86980000 Y=0.25000000 Z=0.99143000 -16: X=0.13020000 Y=0.75000000 Z=0.00857000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -17: X=0.42829000 Y=0.25000000 Z=0.10521000 MULT= 4 ISPLIT= 8 -17: X=0.57171000 Y=0.75000000 Z=0.89479000 -17: X=0.92829000 Y=0.25000000 Z=0.39479000 -17: X=0.07171000 Y=0.75000000 Z=0.60521000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -18: X=0.58149000 Y=0.25000000 Z=0.54791000 MULT= 4 ISPLIT= 8 -18: X=0.41851000 Y=0.75000000 Z=0.45209000 -18: X=0.08149000 Y=0.25000000 Z=0.95209000 -18: X=0.91851000 Y=0.75000000 Z=0.04791000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000