P LATTICE,NONEQUIV.ATOMS 6 114 P-421c MODE OF CALC=RELA unit=bohr 25.712748 25.712748 12.301172 90.000000 90.000000 90.000000 ATOM -1: X=0.30154000 Y=0.02128000 Z=0.45392000 MULT= 8 ISPLIT= 8 -1: X=0.02128000 Y=0.69846000 Z=0.54608000 -1: X=0.80154000 Y=0.47872000 Z=0.04608000 -1: X=0.69846000 Y=0.97872000 Z=0.45392000 -1: X=0.47872000 Y=0.19846000 Z=0.95392000 -1: X=0.97872000 Y=0.30154000 Z=0.54608000 -1: X=0.19846000 Y=0.52128000 Z=0.04608000 -1: X=0.52128000 Y=0.80154000 Z=0.95392000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14116000 Y=0.24062000 Z=0.05324000 MULT= 8 ISPLIT= 8 -2: X=0.24062000 Y=0.85884000 Z=0.94676000 -2: X=0.64116000 Y=0.25938000 Z=0.44676000 -2: X=0.85884000 Y=0.75938000 Z=0.05324000 -2: X=0.25938000 Y=0.35884000 Z=0.55324000 -2: X=0.75938000 Y=0.14116000 Z=0.94676000 -2: X=0.35884000 Y=0.74062000 Z=0.44676000 -2: X=0.74062000 Y=0.64116000 Z=0.55324000 Ga NPT= 781 R0=.000050000 RMT= 2.24 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.35 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08767000 Y=0.10098000 Z=0.24921000 MULT= 8 ISPLIT= 8 -4: X=0.10098000 Y=0.91233000 Z=0.75079000 -4: X=0.58767000 Y=0.39902000 Z=0.25079000 -4: X=0.91233000 Y=0.89902000 Z=0.24921000 -4: X=0.39902000 Y=0.41233000 Z=0.74921000 -4: X=0.89902000 Y=0.08767000 Z=0.75079000 -4: X=0.41233000 Y=0.60098000 Z=0.25079000 -4: X=0.60098000 Y=0.58767000 Z=0.74921000 Se NPT= 781 R0=.000050000 RMT= 2.23 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29299000 Y=0.30376000 Z=0.20695000 MULT= 8 ISPLIT= 8 -5: X=0.30376000 Y=0.70701000 Z=0.79305000 -5: X=0.79299000 Y=0.19624000 Z=0.29305000 -5: X=0.70701000 Y=0.69624000 Z=0.20695000 -5: X=0.19624000 Y=0.20701000 Z=0.70695000 -5: X=0.69624000 Y=0.29299000 Z=0.79305000 -5: X=0.20701000 Y=0.80376000 Z=0.29305000 -5: X=0.80376000 Y=0.79299000 Z=0.70695000 Se NPT= 781 R0=.000050000 RMT= 2.23 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01248000 Y=0.35977000 Z=0.04293000 MULT= 8 ISPLIT= 8 -6: X=0.35977000 Y=0.98752000 Z=0.95707000 -6: X=0.51248000 Y=0.14023000 Z=0.45707000 -6: X=0.98752000 Y=0.64023000 Z=0.04293000 -6: X=0.14023000 Y=0.48752000 Z=0.54293000 -6: X=0.64023000 Y=0.01248000 Z=0.95707000 -6: X=0.48752000 Y=0.85977000 Z=0.45707000 -6: X=0.85977000 Y=0.51248000 Z=0.54293000 Se NPT= 781 R0=.000050000 RMT= 2.23 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000