P LATTICE,NONEQUIV.ATOMS 15 58 Pnnm MODE OF CALC=RELA unit=bohr 10.722306 61.332951 7.549456 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.79 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03323000 Y=0.17736000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.96677000 Y=0.82264000 Z=0.00000000 -2: X=0.46677000 Y=0.67736000 Z=0.50000000 -2: X=0.53323000 Y=0.32264000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.79 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50527000 Y=0.09069000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.49473000 Y=0.90931000 Z=0.00000000 -3: X=0.99473000 Y=0.59069000 Z=0.50000000 -3: X=0.00527000 Y=0.40931000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.79 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.06320000 Y=0.28534000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.93680000 Y=0.71466000 Z=0.00000000 -4: X=0.43680000 Y=0.78534000 Z=0.50000000 -4: X=0.56320000 Y=0.21466000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.32 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 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.32 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 -6: X=0.49960000 Y=0.41129000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50040000 Y=0.58871000 Z=0.00000000 -6: X=0.00040000 Y=0.91129000 Z=0.50000000 -6: X=0.99960000 Y=0.08871000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.32 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=0.27310000 Y=0.03740000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.72690000 Y=0.96260000 Z=0.00000000 -7: X=0.22690000 Y=0.53740000 Z=0.50000000 -7: X=0.77310000 Y=0.46260000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.76910000 Y=0.04780000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.23090000 Y=0.95220000 Z=0.00000000 -8: X=0.73090000 Y=0.54780000 Z=0.50000000 -8: X=0.26910000 Y=0.45220000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.29750000 Y=0.20910000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.70250000 Y=0.79090000 Z=0.00000000 -10: X=0.20250000 Y=0.70910000 Z=0.50000000 -10: X=0.79750000 Y=0.29090000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.20770000 Y=0.12080000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.79230000 Y=0.87920000 Z=0.00000000 -11: X=0.29230000 Y=0.62080000 Z=0.50000000 -11: X=0.70770000 Y=0.37920000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.72330000 Y=0.13280000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.27670000 Y=0.86720000 Z=0.00000000 -12: X=0.77670000 Y=0.63280000 Z=0.50000000 -12: X=0.22330000 Y=0.36720000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.18410000 Y=0.77990000 Z=0.00000000 MULT= 4 ISPLIT= 8 -13: X=0.81590000 Y=0.22010000 Z=0.00000000 -13: X=0.31590000 Y=0.27990000 Z=0.50000000 -13: X=0.68410000 Y=0.72010000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.50470000 Y=0.33080000 Z=0.00000000 MULT= 4 ISPLIT= 8 -14: X=0.49530000 Y=0.66920000 Z=0.00000000 -14: X=0.99530000 Y=0.83080000 Z=0.50000000 -14: X=0.00470000 Y=0.16920000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.01040000 Y=0.58350000 Z=0.00000000 MULT= 4 ISPLIT= 8 -15: X=0.98960000 Y=0.41650000 Z=0.00000000 -15: X=0.48960000 Y=0.08350000 Z=0.50000000 -15: X=0.51040000 Y=0.91650000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000