P LATTICE,NONEQUIV.ATOMS 11 55 Pbam MODE OF CALC=RELA unit=bohr 23.026313 24.141251 20.707619 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.11645000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.88355000 -1: X=0.50000000 Y=0.50000000 Z=0.11645000 -1: X=0.50000000 Y=0.50000000 Z=0.88355000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13559000 Y=0.38648000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.86441000 Y=0.61352000 Z=0.50000000 -2: X=0.36441000 Y=0.88648000 Z=0.50000000 -2: X=0.63559000 Y=0.11352000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33697000 Y=0.17677000 Z=0.23409000 MULT= 8 ISPLIT= 8 -3: X=0.66303000 Y=0.82323000 Z=0.76591000 -3: X=0.33697000 Y=0.17677000 Z=0.76591000 -3: X=0.66303000 Y=0.82323000 Z=0.23409000 -3: X=0.16303000 Y=0.67677000 Z=0.23409000 -3: X=0.83697000 Y=0.32323000 Z=0.76591000 -3: X=0.16303000 Y=0.67677000 Z=0.76591000 -3: X=0.83697000 Y=0.32323000 Z=0.23409000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03721000 Y=0.09199000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.96279000 Y=0.90801000 Z=0.50000000 -4: X=0.46279000 Y=0.59199000 Z=0.50000000 -4: X=0.53721000 Y=0.40801000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.13976000 Y=0.35767000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.86024000 Y=0.64233000 Z=0.00000000 -5: X=0.36024000 Y=0.85767000 Z=0.00000000 -5: X=0.63976000 Y=0.14233000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.37 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.39897000 Y=0.29256000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.60103000 Y=0.70744000 Z=0.00000000 -6: X=0.10103000 Y=0.79256000 Z=0.00000000 -6: X=0.89897000 Y=0.20744000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.09451000 Y=0.23493000 Z=0.27650000 MULT= 8 ISPLIT= 8 -7: X=0.90549000 Y=0.76507000 Z=0.72350000 -7: X=0.09451000 Y=0.23493000 Z=0.72350000 -7: X=0.90549000 Y=0.76507000 Z=0.27650000 -7: X=0.40549000 Y=0.73493000 Z=0.27650000 -7: X=0.59451000 Y=0.26507000 Z=0.72350000 -7: X=0.40549000 Y=0.73493000 Z=0.72350000 -7: X=0.59451000 Y=0.26507000 Z=0.27650000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -8: X=0.22509000 Y=0.07847000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.77491000 Y=0.92153000 Z=0.00000000 -8: X=0.27491000 Y=0.57847000 Z=0.00000000 -8: X=0.72509000 Y=0.42153000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.32403000 Y=0.43380000 Z=0.32115000 MULT= 8 ISPLIT= 8 -9: X=0.67597000 Y=0.56620000 Z=0.67885000 -9: X=0.32403000 Y=0.43380000 Z=0.67885000 -9: X=0.67597000 Y=0.56620000 Z=0.32115000 -9: X=0.17597000 Y=0.93380000 Z=0.32115000 -9: X=0.82403000 Y=0.06620000 Z=0.67885000 -9: X=0.17597000 Y=0.93380000 Z=0.67885000 -9: X=0.82403000 Y=0.06620000 Z=0.32115000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -10: X=0.37512000 Y=0.13505000 Z=0.50000000 MULT= 4 ISPLIT= 8 -10: X=0.62488000 Y=0.86495000 Z=0.50000000 -10: X=0.12488000 Y=0.63505000 Z=0.50000000 -10: X=0.87512000 Y=0.36495000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -11: X=0.00000000 Y=0.50000000 Z=0.18536000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.50000000 Z=0.81464000 -11: X=0.50000000 Y=0.00000000 Z=0.18536000 -11: X=0.50000000 Y=0.00000000 Z=0.81464000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000