P LATTICE,NONEQUIV.ATOMS 3 114 P-421c MODE OF CALC=RELA unit=bohr 14.809784 14.809784 13.133597 90.000000 90.000000 90.000000 ATOM -1: X=0.09100000 Y=0.30030000 Z=0.46870000 MULT= 8 ISPLIT= 8 -1: X=0.30030000 Y=0.90900000 Z=0.53130000 -1: X=0.59100000 Y=0.19970000 Z=0.03130000 -1: X=0.90900000 Y=0.69970000 Z=0.46870000 -1: X=0.19970000 Y=0.40900000 Z=0.96870000 -1: X=0.69970000 Y=0.09100000 Z=0.53130000 -1: X=0.40900000 Y=0.80030000 Z=0.03130000 -1: X=0.80030000 Y=0.59100000 Z=0.96870000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.47 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 -3: X=0.23760000 Y=0.09220000 Z=0.18830000 MULT= 8 ISPLIT= 8 -3: X=0.09220000 Y=0.76240000 Z=0.81170000 -3: X=0.73760000 Y=0.40780000 Z=0.31170000 -3: X=0.76240000 Y=0.90780000 Z=0.18830000 -3: X=0.40780000 Y=0.26240000 Z=0.68830000 -3: X=0.90780000 Y=0.23760000 Z=0.81170000 -3: X=0.26240000 Y=0.59220000 Z=0.31170000 -3: X=0.59220000 Y=0.73760000 Z=0.68830000 S NPT= 781 R0=.000100000 RMT= 2.02 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000